9-methoxy-3-[(3-methoxyphenyl)methyl]-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: 313952
• Molecular Formular: C23H27N5O5
• Molecular Mass: 453.49098
• Monoisotopic Mass: 453.20121899
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27N5O5/c1-15-18(26-33-25-15)13-24-23(30)22-19-7-8-27(14-16-5-4-6-17(11-16)31-2)9-10-28(19)21(29)12-20(22)32-3/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,24,30)
• InChIKey: QDGRGXVTPFIHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-(3-methoxybenzyl)-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: 13.289387
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0881743
• LogD (pH = 7.4): -0.5764984
• Log P: -0.3485545
• Molar Refractivity: 124.4179 cm^3
• Polarizability: 46.013172 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.44
• LOG S: -2.74
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 5