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

• ChemBase编号: 649750
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H18N4O4/c1-11(2)19-22-17(23-27-19)9-21-18(24)13-3-5-14(20-8-13)12-4-6-15-16(7-12)26-10-25-15/h3-8,11H,9-10H2,1-2H3,(H,21,24)
• InChIKey: TVXDQNXRHVRAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8927755
• LogD (pH = 7.4): 2.8941355
• Log P: 2.894153
• 摩尔折射率: 96.7888 cm^3
• 极化性: 37.685135 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5