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

• ChemBase编号: 317033
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCc1ccccc1)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H30FN3O3/c1-34-24-18-25(32)31-16-15-30(13-6-10-20-7-3-2-4-8-20)14-12-23(31)26(24)27(33)29-19-21-9-5-11-22(28)17-21/h2-5,7-9,11,17-18H,6,10,12-16,19H2,1H3,(H,29,33)
• InChIKey: SNPJLFREPMLUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(3-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(3-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-7-oxo-3-(3-phenylpropyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.591368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5873563
• LogD (pH = 7.4): 2.3225179
• Log P: 2.8833613
• 摩尔折射率: 133.0872 cm^3
• 极化性: 49.817276 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.52
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7