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

• ChemBase编号: 545169
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(C(=O)Nc2cc(ccc2)C)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-19-23-24-20(27-19)14-25(3)13-16-8-6-9-17(12-16)21(26)22-18-10-5-7-15(2)11-18/h5-12H,4,13-14H2,1-3H3,(H,22,26)
• InChIKey: BWEUYLOFWDAVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5640717
• LogD (pH = 7.4): 3.1085305
• Log P: 3.1226287
• 摩尔折射率: 109.1082 cm^3
• 极化性: 40.05064 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: 1.85
• LOG S: -3.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7