N-{2-chloro-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 863577
• 分子式: C17H23ClN2O2S
• 平均质量: 354.89472
• 单一同位素质量: 354.11687667
• SMILES: C(=O)(Nc1c(cc(NC(=O)C(SCC=C)C)cc1)Cl)C(C)(C)C
• Canonical SMILES: C=CCSC(C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C17H23ClN2O2S/c1-6-9-23-11(2)15(21)19-12-7-8-14(13(18)10-12)20-16(22)17(3,4)5/h6-8,10-11H,1,9H2,2-5H3,(H,19,21)(H,20,22)
• InChIKey: URRAJZGXPKGQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-chloro-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[2-(allylthio)propanoyl]amino}-2-chlorophenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.54389
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6620584
• LogD (pH = 7.4): 4.6620555
• Log P: 4.6620584
• 摩尔折射率: 100.4772 cm^3
• 极化性: 37.687954 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7