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

• ChemBase编号: 402587
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCOCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c22-18(10-6-12-23-14-15-7-2-1-3-8-15)20-17-13-19-16-9-4-5-11-21(16)17/h1-3,7-8,13H,4-6,9-12,14H2,(H,20,22)
• InChIKey: QFDIDFXUHFGQBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5945839
• LogD (pH = 7.4): 2.2454422
• Log P: 2.2761152
• 摩尔折射率: 90.4832 cm^3
• 极化性: 34.310085 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7