2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide

• ChemBase编号: 528760
• 分子式: C14H19ClN2O3S
• 平均质量: 330.83026
• 单一同位素质量: 330.08049116
• SMILES: c1(C(=O)N[C@@H](CCSC)CO)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc(ccc1Cl)NC(=O)C)CO
• InChI: InChI=1S/C14H19ClN2O3S/c1-9(19)16-10-3-4-13(15)12(7-10)14(20)17-11(8-18)5-6-21-2/h3-4,7,11,18H,5-6,8H2,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1
• InChIKey: IWLNBJXJFCZKDK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 87.5007 cm^3
• 极化性: 32.87247 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.306803
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2672186
• LogD (pH = 7.4): 1.2672181
• Log P: 1.2672186