methyl 3-[(2-methyl-1H-indol-3-yl)methyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 861916
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c([nH]c3c1cccc3)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O4/c1-18-21(20-8-3-4-9-22(20)29-18)16-30-12-10-23-26(27(33)34-2)24(15-25(32)31(23)14-13-30)35-17-19-7-5-6-11-28-19/h3-9,11,15,29H,10,12-14,16-17H2,1-2H3
• InChIKey: WXGGDUHGEUFSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methyl-1H-indol-3-yl)methyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-methyl-1H-indol-3-yl)methyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methyl-1H-indol-3-yl)methyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.183594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6669112
• LogD (pH = 7.4): 1.1059397
• Log P: 2.1320462
• 摩尔折射率: 135.1221 cm^3
• 极化性: 52.17318 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.7
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6