methyl 3-(2-acetylbenzoyl)-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: 335277
• 分子式: C26H26N2O6S
• 平均质量: 494.55944
• 单一同位素质量: 494.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C(=O)C)cccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H26N2O6S/c1-17(29)19-7-3-4-8-20(19)25(31)27-11-9-21-24(26(32)33-2)22(16-23(30)28(21)13-12-27)34-14-10-18-6-5-15-35-18/h3-8,15-16H,9-14H2,1-2H3
• InChIKey: QMASPGMMDVPYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-acetylbenzoyl)-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-(2-acetylbenzoyl)-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-(2-acetylbenzoyl)-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: 15.479593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.085709
• LogD (pH = 7.4): 2.085709
• Log P: 2.085709
• 摩尔折射率: 134.0522 cm^3
• 极化性: 49.800213 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -5.13
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 7