N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 645432
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C2CCCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C19H24N2O2S/c1-14-20-17(13-24-14)19(23)21(16-10-6-3-7-11-16)12-18(22)15-8-4-2-5-9-15/h2,4-5,8-9,13,16,18,22H,3,6-7,10-12H2,1H3
• InChIKey: SZONTBJXBHXWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.332352
• LogD (pH = 7.4): 3.3323545
• Log P: 3.3323548
• 摩尔折射率: 95.7962 cm^3
• 极化性: 36.927143 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5