(1s,4s)-4-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 485018
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H22N2O2S/c1-10-13(19-9-15-10)7-8-16(2)14(18)11-3-5-12(17)6-4-11/h9,11-12,17H,3-8H2,1-2H3/t11-,12+
• InChIKey: YDHSHIWXKUCTCS-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0792558
• LogD (pH = 7.4): 1.0795801
• Log P: 1.0795842
• 摩尔折射率: 76.193 cm^3
• 极化性: 29.404057 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4