(2S)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-hydroxy-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 361472
• 分子式: C13H18ClNO3S
• 平均质量: 303.80492
• 单一同位素质量: 303.06959212
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)[C@@H](O)C
• Canonical SMILES: OCCN(C(=O)[C@@H](O)C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C13H18ClNO3S/c1-10(17)13(18)15(6-8-16)7-9-19-12-4-2-11(14)3-5-12/h2-5,10,16-17H,6-9H2,1H3/t10-/m0/s1
• InChIKey: HNQAVXIVICUXOZ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-hydroxy-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: (2S)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-hydroxy-N-(2-hydroxyethyl)propanamide
• 别名: (2S)-N-{2-[(4-chlorophenyl)thio]ethyl}-2-hydroxy-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.470829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2527752
• LogD (pH = 7.4): 1.2527748
• Log P: 1.2527752
• 摩尔折射率: 78.6036 cm^3
• 极化性: 30.615917 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.93
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7