methyl 3-[2-(3-methoxyphenyl)acetyl]-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: 433977
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(OC)ccc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29N3O6/c1-34-21-8-5-6-19(16-21)17-24(31)29-12-9-22-26(27(33)35-2)23(18-25(32)30(22)14-13-29)36-15-10-20-7-3-4-11-28-20/h3-8,11,16,18H,9-10,12-15,17H2,1-2H3
• InChIKey: XEWCGZPZKHPZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-methoxyphenyl)acetyl]-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-(3-methoxyphenyl)acetyl]-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-[(3-methoxyphenyl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0618707
• LogD (pH = 7.4): 1.2468157
• Log P: 1.2498254
• 摩尔折射率: 134.429 cm^3
• 极化性: 51.05382 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.45
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7