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

• ChemBase编号: 418959
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(c3c1cccc3)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C27H29N3O4S/c1-28-17-19(21-7-3-4-8-22(21)28)18-29-11-9-23-26(27(32)33-2)24(16-25(31)30(23)13-12-29)34-14-10-20-6-5-15-35-20/h3-8,15-17H,9-14,18H2,1-2H3
• InChIKey: UKIAQDKKBWVXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8408582
• LogD (pH = 7.4): 2.6149087
• Log P: 3.493904
• 摩尔折射率: 139.3035 cm^3
• 极化性: 53.48389 Å^3
• 极化表面积: 64.01 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: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.58
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 7