2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 673527
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(Cn1c(=O)cc(c2c1cccc2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H21N3O4S/c1-12-10-16(21)19(14-7-5-4-6-13(12)14)11-15(20)17-8-9-18(2)24(3,22)23/h4-7,10H,8-9,11H2,1-3H3,(H,17,20)
• InChIKey: GTVXWZBDQKMXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-2-oxoquinolin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.844846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6041026
• LogD (pH = 7.4): -0.60410255
• Log P: -0.60410255
• 摩尔折射率: 91.3719 cm^3
• 极化性: 35.610123 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 5