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

• ChemBase编号: 328976
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)C)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O4/c1-4-17(2)16-25-11-8-19-22(23(28)29-3)20(15-21(27)26(19)13-12-25)30-14-9-18-7-5-6-10-24-18/h5-7,10,15,17H,4,8-9,11-14,16H2,1-3H3
• InChIKey: RBLSFYIADSMERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(2-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8046917
• LogD (pH = 7.4): 1.1543163
• Log P: 2.0351343
• 摩尔折射率: 117.3179 cm^3
• 极化性: 44.758972 Å^3
• 极化表面积: 71.97 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: 3.07
• LOG S: -3.38
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7