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

• ChemBase ID: 372735
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-18-20(27-34-26-18)17-28(2)25(32)24-21-11-13-29(12-7-10-19-8-5-4-6-9-19)14-15-30(21)23(31)16-22(24)33-3/h4-10,16H,11-15,17H2,1-3H3/b10-7+
• InChIKey: UDUYJRRMADCCTO-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7071633
• LogD (pH = 7.4): 0.5385735
• Log P: 0.6427085
• Molar Refractivity: 133.17 cm^3
• Polarizability: 48.809097 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.93
• LOG S: -2.27
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 6