4-[({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)amino]-N,3-dimethylbenzamide

• ChemBase编号: 521704
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1c(cc(C(=O)NC)cc1)C
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1ccc(cc1C)C(=O)NC
• InChI: InChI=1S/C16H21N5O4/c1-10-8-11(15(22)17-2)4-5-12(10)19-16(23)18-9-14-20-13(21-25-14)6-7-24-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)(H2,18,19,23)
• InChIKey: KFAIMOPACWECJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051915
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9673474
• LogD (pH = 7.4): 0.9673468
• Log P: 0.9673477
• 摩尔折射率: 93.8436 cm^3
• 极化性: 33.744198 Å^3
• 极化表面积: 118.38 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: 6
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7