methyl 9-(cyclopentyloxy)-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 378283
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-34-23-10-6-5-9-21(23)31-18-19(16-28-31)17-29-12-11-22-26(27(33)35-2)24(36-20-7-3-4-8-20)15-25(32)30(22)14-13-29/h5-6,9-10,15-16,18,20H,3-4,7-8,11-14,17H2,1-2H3
• InChIKey: MJEPQIAEOOMULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97343725
• LogD (pH = 7.4): 2.3687506
• Log P: 2.5282993
• 摩尔折射率: 138.1905 cm^3
• 极化性: 52.76264 Å^3
• 极化表面积: 86.13 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: 8
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.72
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6