9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 470088
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3ncccc3ccc1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C29H30N4O4/c1-36-23-10-3-6-20(16-23)18-31-29(35)27-24-11-13-32(14-15-33(24)26(34)17-25(27)37-2)19-22-8-4-7-21-9-5-12-30-28(21)22/h3-10,12,16-17H,11,13-15,18-19H2,1-2H3,(H,31,35)
• InChIKey: NVIRGEKZQOYAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(3-methoxybenzyl)-7-oxo-3-(8-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.229137
• LogD (pH = 7.4): 1.4918176
• Log P: 2.007413
• Molar Refractivity: 143.8993 cm^3
• Polarizability: 55.688354 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -4.82
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5