N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 606157
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(nc(sc1C)C)C(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nc(sc1C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H22N2O3S/c1-4-22-15-7-5-6-14(10-15)11-19(8-9-20)17(21)16-12(2)23-13(3)18-16/h5-7,10,20H,4,8-9,11H2,1-3H3
• InChIKey: CYZNYYKIWBPNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3183002
• LogD (pH = 7.4): 2.3183146
• Log P: 2.3183148
• 摩尔折射率: 91.3799 cm^3
• 极化性: 34.595448 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.93
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7