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

• ChemBase编号: 472665
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc([nH]1)C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H27N3O5S/c1-15-13-16(2)25-22(15)23(29)26-8-6-18-21(24(30)31-3)19(14-20(28)27(18)10-9-26)32-11-7-17-5-4-12-33-17/h4-5,12-14,25H,6-11H2,1-3H3
• InChIKey: JNIWNBJKGNPYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-7-oxo-9-[2-(2-thienyl)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: 15.075795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2409294
• LogD (pH = 7.4): 2.2409296
• Log P: 2.2409296
• 摩尔折射率: 128.4766 cm^3
• 极化性: 47.308437 Å^3
• 极化表面积: 91.94 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.82
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6