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

• ChemBase编号: 403427
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(onc1C)CN(C(=O)Nc1ccc(C(=O)OCC)cc1)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(Cc1onc(n1)C)CC
• InChI: InChI=1S/C16H20N4O4/c1-4-20(10-14-17-11(3)19-24-14)16(22)18-13-8-6-12(7-9-13)15(21)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,22)
• InChIKey: ALOJKCIORXTFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.602888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.483695
• LogD (pH = 7.4): 2.4836924
• Log P: 2.483695
• 摩尔折射率: 90.0937 cm^3
• 极化性: 32.837624 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7