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

• ChemBase编号: 862694
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1C)CN(Cc1cc(C(=O)Nc2ccccc2)ccc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-3-24(14-19-21-15(2)23-26-19)13-16-8-7-9-17(12-16)20(25)22-18-10-5-4-6-11-18/h4-12H,3,13-14H2,1-2H3,(H,22,25)
• InChIKey: MSXAINMGFQCSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8214097
• LogD (pH = 7.4): 3.5168505
• Log P: 3.5393703
• 摩尔折射率: 104.0629 cm^3
• 极化性: 38.28634 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: 2.4
• LOG S: -3.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7