N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 856620
• 分子式: C26H22N2O3S
• 平均质量: 442.52948
• 单一同位素质量: 442.13511357
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1c(nc2c(c1)ccc(c2)C)c1sccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)C1CC1)c1cccs1
• InChI: InChI=1S/C26H22N2O3S/c1-16-4-5-17-12-19(25(27-21(17)11-16)24-3-2-10-32-24)14-28(20-7-8-20)26(29)18-6-9-22-23(13-18)31-15-30-22/h2-6,9-13,20H,7-8,14-15H2,1H3
• InChIKey: OCJJZBFYCQZDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-cyclopropyl-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.564821
• LogD (pH = 7.4): 5.565797
• Log P: 5.5658092
• 摩尔折射率: 123.1371 cm^3
• 极化性: 49.855373 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.02
• LOG S: -6.05
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5