2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 782118
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)Cc2nc(sc2)C)cccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-18-7-8-21(12)16-6-4-3-5-14(16)10-19-17(22)9-15-11-23-13(2)20-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)
• InChIKey: GGVATRRGNQEUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1140995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8531688
• LogD (pH = 7.4): 1.6725236
• Log P: 1.8061377
• 摩尔折射率: 100.3633 cm^3
• 极化性: 35.033195 Å^3
• 极化表面积: 59.81 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: 1.8
• LOG S: -3.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5