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

• ChemBase编号: 375307
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2c(C)cccc2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-4-25(14-20-22-16(3)27-24-20)13-17-9-11-18(12-10-17)21(26)23-19-8-6-5-7-15(19)2/h5-12H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: KVUYQEAEVFZZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6076353
• LogD (pH = 7.4): 4.029971
• Log P: 4.039177
• 摩尔折射率: 109.1041 cm^3
• 极化性: 40.05148 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7