N-(3-hydroxy-3-phenylpropyl)-N,2,5-trimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 453970
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(nc(sc1C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)N(CCC(c1ccccc1)O)C)C
• InChI: InChI=1S/C16H20N2O2S/c1-11-15(17-12(2)21-11)16(20)18(3)10-9-14(19)13-7-5-4-6-8-13/h4-8,14,19H,9-10H2,1-3H3
• InChIKey: LUCDEYUKDHJOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,2,5-trimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,2,5-trimethyl-1,3-thiazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,2,5-trimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2388904
• LogD (pH = 7.4): 2.2389045
• Log P: 2.2389047
• 摩尔折射率: 84.7037 cm^3
• 极化性: 32.05811 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: 1.11
• LOG S: -2.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5