methyl 3-(2-acetylbenzoyl)-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: 348984
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C(=O)C)cccc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C27H27N3O6/c1-18(31)20-8-3-4-9-21(20)26(33)29-13-10-22-25(27(34)35-2)23(17-24(32)30(22)15-14-29)36-16-11-19-7-5-6-12-28-19/h3-9,12,17H,10-11,13-16H2,1-2H3
• InChIKey: IBYICUZNFHTKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-acetylbenzoyl)-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-acetylbenzoyl)-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-acetylbenzoyl)-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

• Acid pKa: 15.479593
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7970241
• LogD (pH = 7.4): 0.9819691
• Log P: 0.98497874
• 摩尔折射率: 134.3172 cm^3
• 极化性: 50.226852 Å^3
• 极化表面积: 106.11 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: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.59
• 极化表面积: 107.8 Å^2
• 可自由旋转的化学键: 7