3-methanesulfonamido-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 618733
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H19N3O3S/c1-18(15(19)8-10-17-22(2,20)21)11-12-5-3-7-14-13(12)6-4-9-16-14/h3-7,9,17H,8,10-11H2,1-2H3
• InChIKey: CLXHHAGIDMZPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-methanesulfonamido-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: N~1~-methyl-N~3~-(methylsulfonyl)-N~1~-(5-quinolinylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.218019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09212605
• LogD (pH = 7.4): -0.07433151
• Log P: -0.074040115
• 摩尔折射率: 83.8971 cm^3
• 极化性: 34.50462 Å^3
• 极化表面积: 79.37 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: 0.04
• LOG S: -2.89
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5