methyl 3-(naphthalene-1-carbonyl)-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: 418173
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c3c(ccc1)cccc3)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C29H27N3O5/c1-36-29(35)27-24-12-15-31(28(34)23-11-6-8-20-7-2-3-10-22(20)23)16-17-32(24)26(33)19-25(27)37-18-13-21-9-4-5-14-30-21/h2-11,14,19H,12-13,15-18H2,1H3
• InChIKey: BAGVQXQLDBBDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalene-1-carbonyl)-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-(naphthalene-1-carbonyl)-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-(1-naphthoyl)-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): 2.2288532
• LogD (pH = 7.4): 2.4137983
• Log P: 2.416808
• 摩尔折射率: 140.3646 cm^3
• 极化性: 53.94876 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.98
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6