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

• ChemBase编号: 747339
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(onc1CN(C(=O)Nc1c(cc(C(=O)OC)cc1)C)C)C1CC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-8-12(16(22)24-3)6-7-13(10)18-17(23)21(2)9-14-19-15(25-20-14)11-4-5-11/h6-8,11H,4-5,9H2,1-3H3,(H,18,23)
• InChIKey: KMRCJOLGQPXAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.999131
• LogD (pH = 7.4): 2.999129
• Log P: 2.999131
• 摩尔折射率: 93.0369 cm^3
• 极化性: 33.88111 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: 0.87
• LOG S: -2.45
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6