3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 411545
• 分子式: C26H27F2N3O4
• 平均质量: 483.5070864
• 单一同位素质量: 483.1969628
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1F)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-22-9-4-3-6-17(22)15-29-26(33)25-21-10-11-30(16-18-19(27)7-5-8-20(18)28)12-13-31(21)24(32)14-23(25)35-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,33)
• InChIKey: RCROWASXOVTNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-difluorobenzyl)-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.869324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4970865
• LogD (pH = 7.4): 2.1172252
• Log P: 2.135162
• 摩尔折射率: 130.4108 cm^3
• 极化性: 48.4491 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.55
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5