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

• ChemBase编号: 323939
• 分子式: C21H24N2O5S
• 平均质量: 416.49066
• 单一同位素质量: 416.14059288
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H24N2O5S/c1-27-21(26)19-16-4-7-22(20(25)15-2-3-15)8-9-23(16)18(24)12-17(19)28-10-5-14-6-11-29-13-14/h6,11-13,15H,2-5,7-10H2,1H3
• InChIKey: DIORMXCOYZMDFM-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3212438
• LogD (pH = 7.4): 1.321244
• Log P: 1.321244
• 摩尔折射率: 110.4836 cm^3
• 极化性: 41.496014 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.39
• LOG S: -3.79
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6