N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 338523
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c(noc1CN(C(=O)c1c2c(ncc1)cccc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H18N4O2/c1-14-6-5-7-15(12-14)20-23-19(27-24-20)13-25(2)21(26)17-10-11-22-18-9-4-3-8-16(17)18/h3-12H,13H2,1-2H3
• InChIKey: WWJJOWLCXFISKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9432604
• LogD (pH = 7.4): 3.9440618
• Log P: 3.944072
• 摩尔折射率: 113.8591 cm^3
• 极化性: 40.21446 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4