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

• ChemBase编号: 754349
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c2nc(ccc2ccc1)C)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1nc(C)cc2)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-11(2)23(21,22)10-9-17-16(20)19-14-6-4-5-13-8-7-12(3)18-15(13)14/h4-8,11H,9-10H2,1-3H3,(H2,17,19,20)
• InChIKey: BXKHLXZPCDMJEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.133801
• LogD (pH = 7.4): 1.1473757
• Log P: 1.1475655
• 摩尔折射率: 90.076 cm^3
• 极化性: 36.261116 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5