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

• ChemBase编号: 736819
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc3c(nccc3)cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)cccn2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C21H19N5O2/c1-13(2)21-25-19(26-28-21)12-24-20(27)16-6-8-18(23-11-16)15-5-7-17-14(10-15)4-3-9-22-17/h3-11,13H,12H2,1-2H3,(H,24,27)
• InChIKey: VHYGOKADYGSAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3335984
• LogD (pH = 7.4): 3.3609104
• Log P: 3.3612704
• 摩尔折射率: 104.9432 cm^3
• 极化性: 41.820168 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5