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

• ChemBase编号: 702070
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc(CO)ccc2)cc1)C(C)C
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H20N4O3/c1-12(2)19-22-17(23-26-19)10-21-18(25)15-6-7-16(20-9-15)14-5-3-4-13(8-14)11-24/h3-9,12,24H,10-11H2,1-2H3,(H,21,25)
• InChIKey: MNONJYVUFGVPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.532379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.444918
• LogD (pH = 7.4): 2.446206
• Log P: 2.4462228
• 摩尔折射率: 97.8378 cm^3
• 极化性: 37.655827 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6