methyl 3-(4-methyl-2-oxopentanoyl)-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: 338320
• 分子式: C23H28N2O6S
• 平均质量: 460.54322
• 单一同位素质量: 460.16680763
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)CC(C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O6S/c1-15(2)13-18(26)22(28)24-8-6-17-21(23(29)30-3)19(14-20(27)25(17)10-9-24)31-11-7-16-5-4-12-32-16/h4-5,12,14-15H,6-11,13H2,1-3H3
• InChIKey: UFTNXGKXKMZJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methyl-2-oxopentanoyl)-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-(4-methyl-2-oxopentanoyl)-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-(4-methyl-2-oxopentanoyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3952305
• LogD (pH = 7.4): 2.3952305
• Log P: 2.3952305
• 摩尔折射率: 122.1014 cm^3
• 极化性: 45.99528 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 9
• 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: -4.55
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 7