2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase编号: 667375
• 分子式: C18H18N2OS2
• 平均质量: 342.47832
• 单一同位素质量: 342.08605521
• SMILES: n1c(CC(=O)NC(c2sccc2)c2c(C)cccc2)csc1C
• Canonical SMILES: O=C(NC(c1ccccc1C)c1cccs1)Cc1csc(n1)C
• InChI: InChI=1S/C18H18N2OS2/c1-12-6-3-4-7-15(12)18(16-8-5-9-22-16)20-17(21)10-14-11-23-13(2)19-14/h3-9,11,18H,10H2,1-2H3,(H,20,21)
• InChIKey: APDXTQACPKZDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)(thiophen-2-yl)methyl]acetamide
• 别名: N-[(2-methylphenyl)(2-thienyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.563762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1290936
• LogD (pH = 7.4): 4.1304317
• Log P: 4.1304517
• 摩尔折射率: 94.1881 cm^3
• 极化性: 36.19511 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.4
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5