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

• ChemBase编号: 634596
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2ccccc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccccc1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-14(2)20-23-17(24-27-20)12-22-19(26)16-9-10-18(21-11-16)25(3)13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)
• InChIKey: BAZKCSVJFDTHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6297996
• LogD (pH = 7.4): 3.7163777
• Log P: 3.7176073
• 摩尔折射率: 105.6124 cm^3
• 极化性: 38.675495 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.29
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6