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

• ChemBase编号: 503774
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)C)C)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C28H33N3O4/c1-19-15-21(3)22(16-20(19)2)18-30-11-8-24-27(28(33)34-4)25(17-26(32)31(24)13-12-30)35-14-9-23-7-5-6-10-29-23/h5-7,10,15-17H,8-9,11-14,18H2,1-4H3
• InChIKey: NQVPAUPGOQTRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-pyridinyl)ethoxy]-3-(2,4,5-trimethylbenzyl)-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): 0.8392742
• LogD (pH = 7.4): 2.7973237
• Log P: 3.6109998
• 摩尔折射率: 138.7089 cm^3
• 极化性: 52.27078 Å^3
• 极化表面积: 71.97 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: 4.24
• LOG S: -5.14
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7