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

• ChemBase编号: 425461
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H15N3O3/c1-18-12-6-5-9(19-12)13(17)15-11-8-14-10-4-2-3-7-16(10)11/h5-6,8H,2-4,7H2,1H3,(H,15,17)
• InChIKey: ZIPHRNRCBBCQOA-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}-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methoxyfuran-2-carboxamide
• 别名: 5-methoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.219266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39429083
• LogD (pH = 7.4): 1.0182496
• Log P: 1.0461304
• 摩尔折射率: 68.7407 cm^3
• 极化性: 25.696821 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: 1.82
• LOG S: -2.66
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3