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

• ChemBase编号: 601232
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1ccc(C(=O)OC)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C(=O)OC)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H22N4O4/c1-3-22(11-15-20-16(26-21-15)12-5-4-6-12)18(24)19-14-9-7-13(8-10-14)17(23)25-2/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)
• InChIKey: LYDRDPSSXJHFEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2693472
• LogD (pH = 7.4): 3.2693448
• Log P: 3.2693474
• 摩尔折射率: 97.3453 cm^3
• 极化性: 35.782715 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: 1.89
• LOG S: -3.43
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7