methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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: 466080
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C28H31N3O5/c1-34-24-11-4-3-8-21(24)9-7-15-30-16-12-23-27(28(33)35-2)25(20-26(32)31(23)18-17-30)36-19-13-22-10-5-6-14-29-22/h3-11,14,20H,12-13,15-19H2,1-2H3/b9-7+
• InChIKey: MVEJKOMLBZFFPI-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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

• 质子供体: 0
• LogD (pH = 5.5): 1.0141257
• LogD (pH = 7.4): 2.4221752
• Log P: 2.52298
• 摩尔折射率: 140.3671 cm^3
• 极化性: 53.017246 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 3.23
• LOG S: -4.28
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7