1-(8-methylquinolin-5-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 579817
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c2c(nccc2)c(cc1)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H22N4O3S/c1-13-6-7-15(14-5-4-8-18-16(13)14)20-17(22)19-9-12-25(23,24)21-10-2-3-11-21/h4-8H,2-3,9-12H2,1H3,(H2,19,20,22)
• InChIKey: WLVDWAVCLWLXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methylquinolin-5-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-(8-methylquinolin-5-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-(8-methylquinolin-5-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.992997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0488665
• LogD (pH = 7.4): 1.0704433
• Log P: 1.0707271
• 摩尔折射率: 97.013 cm^3
• 极化性: 38.516663 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.17
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4