N-[3-hydroxy-1-(4-methylphenyl)propyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 709720
• 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)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C16H20N2O2S/c1-10-4-6-13(7-5-10)14(8-9-19)18-16(20)15-11(2)21-12(3)17-15/h4-7,14,19H,8-9H2,1-3H3,(H,18,20)
• InChIKey: BPNSCJMQXVISFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.17463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5286355
• LogD (pH = 7.4): 2.52865
• Log P: 2.52865
• 摩尔折射率: 84.8482 cm^3
• 极化性: 31.984015 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.3
• LOG S: -3.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5