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

• ChemBase编号: 592973
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc2c(c1)cc(cc2OC)Cl
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16ClN3O3/c1-23-12-8-11(18)6-10-7-13(24-16(10)12)17(22)20-15-9-19-14-4-2-3-5-21(14)15/h6-9H,2-5H2,1H3,(H,20,22)
• InChIKey: ATQNCQLXWDIYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-methoxy-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-methoxy-1-benzofuran-2-carboxamide
• 别名: 5-chloro-7-methoxy-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: 11.385386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.927922
• LogD (pH = 7.4): 2.5521493
• Log P: 2.579762
• 摩尔折射率: 90.6199 cm^3
• 极化性: 35.04133 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3