2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 456161
• 分子式: C13H22N2O2S2
• 平均质量: 302.45598
• 单一同位素质量: 302.11226995
• SMILES: n1c(scc1CN(C(=O)C(CCSC)O)C)C(C)C
• Canonical SMILES: CSCCC(C(=O)N(Cc1csc(n1)C(C)C)C)O
• InChI: InChI=1S/C13H22N2O2S2/c1-9(2)12-14-10(8-19-12)7-15(3)13(17)11(16)5-6-18-4/h8-9,11,16H,5-7H2,1-4H3
• InChIKey: HXZOWPLNCPFRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: 2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.143929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6507386
• LogD (pH = 7.4): 1.6513247
• Log P: 1.651333
• 摩尔折射率: 80.485 cm^3
• 极化性: 31.35389 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.53
• LOG S: -2.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7