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

• ChemBase编号: 702962
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1c(onc1CNC(=O)c1cnc(c2c(ccc(c2)Cl)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-11(2)19-23-17(24-27-19)10-22-18(25)12-4-6-15(21-9-12)14-8-13(20)5-7-16(14)26-3/h4-9,11H,10H2,1-3H3,(H,22,25)
• InChIKey: VBCIYASDWTYCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.574947
• LogD (pH = 7.4): 3.5751555
• Log P: 3.5751584
• 摩尔折射率: 102.2899 cm^3
• 极化性: 39.60518 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6