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

• ChemBase编号: 545533
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc(O)ccc2)cc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H18N4O3/c1-11(2)18-21-16(22-25-18)10-20-17(24)13-6-7-15(19-9-13)12-4-3-5-14(23)8-12/h3-9,11,23H,10H2,1-2H3,(H,20,24)
• InChIKey: HVMANVGHDOFOOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9264543
• LogD (pH = 7.4): 2.9249728
• Log P: 2.927604
• 摩尔折射率: 93.0028 cm^3
• 极化性: 35.808098 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5