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

• ChemBase编号: 591258
• 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)C1COCC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C22H26N2O6S/c1-28-22(27)20-17-4-7-23(21(26)15-5-10-29-14-15)8-9-24(17)19(25)13-18(20)30-11-6-16-3-2-12-31-16/h2-3,12-13,15H,4-11,14H2,1H3
• InChIKey: ISKOCDQRVTYGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(oxolane-3-carbonyl)-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 7-oxo-3-(oxolane-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(tetrahydro-3-furanylcarbonyl)-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): 0.8062316
• LogD (pH = 7.4): 0.80623174
• Log P: 0.80623174
• 摩尔折射率: 116.9746 cm^3
• 极化性: 44.06223 Å^3
• 极化表面积: 85.38 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: 1.47
• LOG S: -2.92
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6