N-methyl-N-[1-methyl-1-(methylcarbamoyl)ethyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 767481
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(N(C(C(=O)NC)(C)C)C)C(Sc1ccc(cc1)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)C(Sc1ccc(cc1)C)C)C)(C)C
• InChI: InChI=1S/C16H24N2O2S/c1-11-7-9-13(10-8-11)21-12(2)14(19)18(6)16(3,4)15(20)17-5/h7-10,12H,1-6H3,(H,17,20)
• InChIKey: KAYKWAOHPBQOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-methyl-1-(methylcarbamoyl)ethyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-methyl-N-[1-methyl-1-(methylcarbamoyl)ethyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: N~1~,N~2~,2-trimethyl-N~2~-{2-[(4-methylphenyl)thio]propanoyl}alaninamide

理论计算性质

JChem

• Acid pKa: 15.572354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3869543
• LogD (pH = 7.4): 2.3869543
• Log P: 2.3869543
• 摩尔折射率: 88.2105 cm^3
• 极化性: 34.126728 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5