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

• ChemBase编号: 569309
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-8-10-15(11-9-14)20-23-19(27-24-20)7-4-6-18(26)22-17-13-21-16-5-2-3-12-25(16)17/h8-11,13H,2-7,12H2,1H3,(H,22,26)
• InChIKey: BGLFQWOPSBVPBV-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}-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.833202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7105417
• LogD (pH = 7.4): 3.3950374
• Log P: 3.4263477
• 摩尔折射率: 114.3805 cm^3
• 极化性: 38.936783 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.7
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6