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

• ChemBase编号: 701634
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cnc2n1CCCC2)Oc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-14(22-13-8-4-3-5-9-13)17(21)19-16-12-18-15-10-6-7-11-20(15)16/h3-5,8-9,12,14H,2,6-7,10-11H2,1H3,(H,19,21)
• InChIKey: YNDQYTCKRSXBDY-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-phenoxybutanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-phenoxybutanamide
• 别名: 2-phenoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.670854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1416843
• LogD (pH = 7.4): 2.7794979
• Log P: 2.8082798
• 摩尔折射率: 84.9428 cm^3
• 极化性: 32.45868 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: -3.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5