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

• ChemBase编号: 618657
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C15H18N4O4/c1-4-22-14(20)11-5-7-12(8-6-11)17-15(21)19(3)9-13-16-10(2)23-18-13/h5-8H,4,9H2,1-3H3,(H,17,21)
• InChIKey: YFKMQJONQVRNJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.133911
• LogD (pH = 7.4): 2.1339085
• Log P: 2.133911
• 摩尔折射率: 85.3451 cm^3
• 极化性: 31.010723 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.34
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6