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

• ChemBase编号: 683614
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCc1ccc(cc1)OC)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC1CCCC1)C
• InChI: InChI=1S/C27H36N2O5/c1-19(8-9-20-10-12-21(32-2)13-11-20)28-15-14-23-26(27(31)33-3)24(34-22-6-4-5-7-22)18-25(30)29(23)17-16-28/h10-13,18-19,22H,4-9,14-17H2,1-3H3
• InChIKey: OBWYOAZTIYWYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[4-(4-methoxyphenyl)butan-2-yl]-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-[4-(4-methoxyphenyl)butan-2-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[3-(4-methoxyphenyl)-1-methylpropyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9525758
• LogD (pH = 7.4): 2.7267094
• Log P: 3.5922856
• 摩尔折射率: 133.6036 cm^3
• 极化性: 51.12763 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.32
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7