N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(1,3-thiazol-4-yl)acetamide

• ChemBase编号: 422664
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(N(CC(c1ccccc1)O)C1CCCCC1)Cc1ncsc1
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)Cc1cscn1
• InChI: InChI=1S/C19H24N2O2S/c22-18(15-7-3-1-4-8-15)12-21(17-9-5-2-6-10-17)19(23)11-16-13-24-14-20-16/h1,3-4,7-8,13-14,17-18,22H,2,5-6,9-12H2
• InChIKey: IFVKTFNXXXXGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(1,3-thiazol-4-yl)acetamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.091979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1892562
• LogD (pH = 7.4): 3.189453
• Log P: 3.1894555
• 摩尔折射率: 95.4069 cm^3
• 极化性: 37.20653 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6