N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 573840
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c23-17(21-16-11-19-15-8-4-5-9-22(15)16)10-14-12-24-18(20-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,21,23)
• InChIKey: KOGAWYVTVWGBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.665092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4248128
• LogD (pH = 7.4): 3.0735142
• Log P: 3.1038427
• 摩尔折射率: 104.6227 cm^3
• 极化性: 36.14643 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4