N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 691301
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N3O2/c1-11-6-7-13-12(2)17(23-14(13)9-11)18(22)20-16-10-19-15-5-3-4-8-21(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22)
• InChIKey: ICSBFUNHMMGUQU-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}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.313066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.508632
• LogD (pH = 7.4): 3.1331518
• Log P: 3.1602314
• 摩尔折射率: 89.4343 cm^3
• 极化性: 34.143982 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.86
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 2