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

• ChemBase编号: 361293
• 分子式: C22H26N2O6S
• 平均质量: 446.51664
• 单一同位素质量: 446.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CCC(=O)C
• InChI: InChI=1S/C22H26N2O6S/c1-15(25)3-4-19(26)23-8-5-17-21(22(28)29-2)18(13-20(27)24(17)10-9-23)30-11-6-16-7-12-31-14-16/h7,12-14H,3-6,8-11H2,1-2H3
• InChIKey: MGAIESUEUVDMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(4-oxopentanoyl)-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 7-oxo-3-(4-oxopentanoyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(4-oxopentanoyl)-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

• Acid pKa: 18.64738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69593585
• LogD (pH = 7.4): 0.695936
• Log P: 0.695936
• 摩尔折射率: 117.5288 cm^3
• 极化性: 44.16296 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: 1.55
• LOG S: -3.46
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 8