2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 478958
• 分子式: C10H16N2O3S2
• 平均质量: 276.37564
• 单一同位素质量: 276.06023438
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1cscc1)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N(Cc1cscc1)C
• InChI: InChI=1S/C10H16N2O3S2/c1-8(11-17(3,14)15)10(13)12(2)6-9-4-5-16-7-9/h4-5,7-8,11H,6H2,1-3H3
• InChIKey: IRSDTTBUWRBLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 2-methanesulfonamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-(3-thienylmethyl)alaninamide

理论计算性质

JChem

• Acid pKa: 10.144322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11951004
• LogD (pH = 7.4): -0.12019385
• Log P: -0.119501315
• 摩尔折射率: 66.8761 cm^3
• 极化性: 26.647898 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.12
• LOG S: -2.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4