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

• ChemBase编号: 537698
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1ccc(OCC(=O)OC)cc1)C
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H20N4O5/c1-10(16-20-15(21-26-16)11-3-4-11)18-17(23)19-12-5-7-13(8-6-12)25-9-14(22)24-2/h5-8,10-11H,3-4,9H2,1-2H3,(H2,18,19,23)
• InChIKey: JTNQAOFYJWRMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.146743
• LogD (pH = 7.4): 2.1467428
• Log P: 2.146743
• 摩尔折射率: 92.8845 cm^3
• 极化性: 34.704887 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.17
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8