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

• ChemBase编号: 477003
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1C)CN(C(=O)c1ccc(CNc2ccc(cc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CNc1ccc(cc1)C)Cc1onc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-25(14-20-23-16(3)24-27-20)21(26)18-9-7-17(8-10-18)13-22-19-11-5-15(2)6-12-19/h5-12,22H,4,13-14H2,1-3H3
• InChIKey: UNWLRNKYFIUWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5489037
• LogD (pH = 7.4): 3.5783653
• Log P: 3.5787542
• 摩尔折射率: 108.7061 cm^3
• 极化性: 39.48423 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: 2.39
• LOG S: -3.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7