N-methyl-2-(N-phenylmethanesulfonamido)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 779345
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: S(=O)(=O)(N(C(C(=O)N(CC#C)C)C)c1ccccc1)C
• Canonical SMILES: C#CCN(C(=O)C(N(S(=O)(=O)C)c1ccccc1)C)C
• InChI: InChI=1S/C14H18N2O3S/c1-5-11-15(3)14(17)12(2)16(20(4,18)19)13-9-7-6-8-10-13/h1,6-10,12H,11H2,2-4H3
• InChIKey: MFZYJSRADLLIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(N-phenylmethanesulfonamido)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-methyl-2-(N-phenylmethanesulfonamido)-N-(prop-2-yn-1-yl)propanamide
• 别名: N-methyl-2-[(methylsulfonyl)(phenyl)amino]-N-prop-2-yn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.895259
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48530117
• LogD (pH = 7.4): 0.48530117
• Log P: 0.48530117
• 摩尔折射率: 77.4122 cm^3
• 极化性: 30.495934 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.79
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5