N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 721224
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H19N5O2/c27-20(22-11-18-24-21(28-25-18)15-7-4-8-15)16-9-10-19-23-17(13-26(19)12-16)14-5-2-1-3-6-14/h1-3,5-6,9-10,12-13,15H,4,7-8,11H2,(H,22,27)
• InChIKey: ACGVCGKTNJQKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.823644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1666381
• LogD (pH = 7.4): 3.355846
• Log P: 3.3589156
• 摩尔折射率: 105.856 cm^3
• 极化性: 40.167572 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5