2-(dimethyl-1,3-thiazol-5-yl)-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 658933
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H18N2O2S/c1-10-14(20-11(2)17-10)8-15(18)16-9-12-5-4-6-13(7-12)19-3/h4-7H,8-9H2,1-3H3,(H,16,18)
• InChIKey: UKBHIUYCZLWJQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.638316
• LogD (pH = 7.4): 1.6401727
• Log P: 1.6401966
• 摩尔折射率: 79.185 cm^3
• 极化性: 30.472176 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4