N-methyl-4-{[(4-methylphenyl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 636249
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1ccc(NCc2ccc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cc1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15(2)21-24-20(25-28-21)14-26(4)22(27)18-9-11-19(12-10-18)23-13-17-7-5-16(3)6-8-17/h5-12,15,23H,13-14H2,1-4H3
• InChIKey: SCSSAYOTWBUQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(4-methylphenyl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-[(4-methylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 19.645937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4136558
• LogD (pH = 7.4): 4.41459
• Log P: 4.414602
• 摩尔折射率: 113.1589 cm^3
• 极化性: 41.324825 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7