2-(dimethyl-1,3-thiazol-5-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide

• ChemBase编号: 681163
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cc1sc(nc1C)C)O
• InChI: InChI=1S/C17H22N2O4S/c1-11-16(24-12(2)19-11)8-17(21)18-9-13(20)10-23-15-6-4-5-14(7-15)22-3/h4-7,13,20H,8-10H2,1-3H3,(H,18,21)
• InChIKey: XQWSUIGRIWLYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.024137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9275576
• LogD (pH = 7.4): 0.9294142
• Log P: 0.92943805
• 摩尔折射率: 91.0871 cm^3
• 极化性: 35.499443 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 8