2,3,6-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide

• ChemBase编号: 497237
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCN(S(=O)(=O)C)C)c(c(n2)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-11-6-7-15-14(10-11)16(12(2)13(3)19-15)17(21)18-8-9-20(4)24(5,22)23/h6-7,10H,8-9H2,1-5H3,(H,18,21)
• InChIKey: URCDRPPMWMBVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.507582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0907692
• LogD (pH = 7.4): 1.1038382
• Log P: 1.1040075
• 摩尔折射率: 94.5196 cm^3
• 极化性: 37.74448 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4