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

• ChemBase编号: 545840
• 分子式: C23H22ClN3O5S
• 平均质量: 487.95588
• 单一同位素质量: 487.0968695
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(ncc1)Cl)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C23H22ClN3O5S/c1-31-23(30)21-17-3-7-26(22(29)16-2-6-25-19(24)12-16)8-9-27(17)20(28)13-18(21)32-10-4-15-5-11-33-14-15/h2,5-6,11-14H,3-4,7-10H2,1H3
• InChIKey: NZIGMJKMEMJGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloropyridine-4-carbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-chloropyridine-4-carbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chloroisonicotinoyl)-7-oxo-9-[2-(3-thienyl)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): 2.002171
• LogD (pH = 7.4): 2.0021715
• Log P: 2.0021715
• 摩尔折射率: 127.4641 cm^3
• 极化性: 47.16127 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: 2.39
• LOG S: -5.33
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6