3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide

• ChemBase编号: 577663
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: S(=O)(=O)(N(CCC(=O)NC(c1ncccc1C)C)C)C
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O3S/c1-10-6-5-8-14-13(10)11(2)15-12(17)7-9-16(3)20(4,18)19/h5-6,8,11H,7,9H2,1-4H3,(H,15,17)
• InChIKey: PLTCLYUFRRJZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide
• 别名: N~3~-methyl-N~1~-[1-(3-methylpyridin-2-yl)ethyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.413017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3336888
• LogD (pH = 7.4): -0.28635097
• Log P: -0.28570968
• 摩尔折射率: 76.8318 cm^3
• 极化性: 30.643927 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: -0.02
• LOG S: -1.38
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5