3-[(3,4-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: 460706
• 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(CC2)Cc1cc(c(cc1)F)F)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-22-6-4-3-5-18(22)15-29-26(33)25-21-9-10-30(16-17-7-8-19(27)20(28)13-17)11-12-31(21)24(32)14-23(25)35-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,29,33)
• InChIKey: AGTZNYQADJQNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-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-[(3,4-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-(3,4-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: 14.577629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2171152
• LogD (pH = 7.4): 2.0969944
• Log P: 2.135162
• 摩尔折射率: 130.4108 cm^3
• 极化性: 48.447266 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: 3.42
• LOG S: -4.72
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5