9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 397912
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H29N5O5/c1-17-19(28-35-27-17)16-26-25(32)24-20-10-12-29(13-14-30(20)23(31)15-22(24)34-3)11-6-8-18-7-4-5-9-21(18)33-2/h4-9,15H,10-14,16H2,1-3H3,(H,26,32)/b8-6+
• InChIKey: GOHXCSOHEOAVQR-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349499
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.84684515
• LogD (pH = 7.4): 0.20086166
• Log P: 0.26136118
• Molar Refractivity: 134.7365 cm^3
• Polarizability: 49.509335 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.06
• LOG S: -3.72
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 6