4-(4-ethoxy-3-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxobutanamide

• ChemBase编号: 587941
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-26-17-9-7-15(12-14(17)2)16(24)8-10-20(25)22-19-13-21-18-6-4-5-11-23(18)19/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H,22,25)
• InChIKey: QSGMODYFRDCOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.619913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8103539
• LogD (pH = 7.4): 2.4610944
• Log P: 2.4917495
• 摩尔折射率: 100.9262 cm^3
• 极化性: 37.96644 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7