6-(4-butylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 768276
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CNC(=O)c1cnc(c2ccc(cc2)CCCC)cc1)C(C)C
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-4-5-6-16-7-9-17(10-8-16)19-12-11-18(13-23-19)21(27)24-14-20-25-22(15(2)3)28-26-20/h7-13,15H,4-6,14H2,1-3H3,(H,24,27)
• InChIKey: GAUKNNXODRDLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-butylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4-butylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-butylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.566348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9660077
• LogD (pH = 7.4): 4.967559
• Log P: 4.967579
• 摩尔折射率: 109.8661 cm^3
• 极化性: 42.48713 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.73
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8