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

• ChemBase编号: 630283
• 分子式: C12H15F4N3O2
• 平均质量: 309.2600128
• 单一同位素质量: 309.11003962
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)COCC(C(F)F)(F)F
• InChI: InChI=1S/C12H15F4N3O2/c13-11(14)12(15,16)7-21-6-10(20)18-9-5-17-8-3-1-2-4-19(8)9/h5,11H,1-4,6-7H2,(H,18,20)
• InChIKey: OYSGOLQYKRIGSN-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-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: 2-(2,2,3,3-tetrafluoropropoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.127167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5245074
• LogD (pH = 7.4): 1.1639401
• Log P: 1.1929466
• 摩尔折射率: 65.6446 cm^3
• 极化性: 24.148718 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5