3-[2-(N-methylmethanesulfonamido)ethyl]-1-(2-methylquinolin-5-yl)urea

• ChemBase编号: 663878
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c2c(nc(cc2)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-7-8-12-13(17-11)5-4-6-14(12)18-15(20)16-9-10-19(2)23(3,21)22/h4-8H,9-10H2,1-3H3,(H2,16,18,20)
• InChIKey: JWJBRFDOBGNWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-(2-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-(2-methylquinolin-5-yl)urea
• 别名: N-methyl-N-[2-({[(2-methylquinolin-5-yl)amino]carbonyl}amino)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.831743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04274639
• LogD (pH = 7.4): 0.1294579
• Log P: 0.13068922
• 摩尔折射率: 88.8985 cm^3
• 极化性: 35.562275 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: 1.12
• LOG S: -2.61
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4