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

• ChemBase编号: 501244
• 分子式: C16H15F4N3O2
• 平均质量: 357.3028128
• 单一同位素质量: 357.11003962
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)Nc1cnc2n1CCCC2)(F)F)F
• InChI: InChI=1S/C16H15F4N3O2/c17-15(18)16(19,20)25-11-6-2-1-5-10(11)14(24)22-13-9-21-12-7-3-4-8-23(12)13/h1-2,5-6,9,15H,3-4,7-8H2,(H,22,24)
• InChIKey: UOVSYULAHRFPSO-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-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• 别名: 2-(1,1,2,2-tetrafluoroethoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.044459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5469098
• LogD (pH = 7.4): 3.182572
• Log P: 3.2110672
• 摩尔折射率: 82.222 cm^3
• 极化性: 29.822401 Å^3
• 极化表面积: 56.15 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: 2.8
• LOG S: -4.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4