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

• ChemBase编号: 582427
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1CNC(=O)c1cnc(c2ccc(cc2)C(OC)C)cc1)C(C)C
• Canonical SMILES: COC(c1ccc(cc1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13(2)21-24-19(25-28-21)12-23-20(26)17-9-10-18(22-11-17)16-7-5-15(6-8-16)14(3)27-4/h5-11,13-14H,12H2,1-4H3,(H,23,26)
• InChIKey: DGYLSWPRYGZYSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4282396
• LogD (pH = 7.4): 3.429579
• Log P: 3.4295964
• 摩尔折射率: 107.0078 cm^3
• 极化性: 41.407764 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7