4-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-N-phenylbenzamide

• ChemBase编号: 600549
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1CN(Cc1ccc(C(=O)Nc2ccccc2)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25(14-19-23-20(24-27-19)16-11-12-16)13-15-7-9-17(10-8-15)21(26)22-18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,22,26)
• InChIKey: OQLJVVBIRQRXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1414082
• LogD (pH = 7.4): 3.8792787
• Log P: 3.9047832
• 摩尔折射率: 106.7135 cm^3
• 极化性: 39.39911 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: 2.32
• LOG S: -3.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7