9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 355340
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: c12c(c(cc(=O)n1CCN(CC(c1ccccc1)C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C25H35N3O3/c1-18(2)10-12-26-25(30)24-21-11-13-27(17-19(3)20-8-6-5-7-9-20)14-15-28(21)23(29)16-22(24)31-4/h5-9,16,18-19H,10-15,17H2,1-4H3,(H,26,30)
• InChIKey: YDGGPRFPKYRGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0847993
• LogD (pH = 7.4): 1.6893257
• Log P: 2.5475085
• Molar Refractivity: 126.551 cm^3
• Polarizability: 47.936493 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -5.0
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6