2-(2H-1,3-benzodioxol-5-yl)-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 463317
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: n1c(noc1CC)CN(C(c1cc2c(OCO2)cc1)C(=O)O)C
• Canonical SMILES: CCc1onc(n1)CN(C(c1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C15H17N3O5/c1-3-13-16-12(17-23-13)7-18(2)14(15(19)20)9-4-5-10-11(6-9)22-8-21-10/h4-6,14H,3,7-8H2,1-2H3,(H,19,20)
• InChIKey: HPUSGRDKXDVDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino})acetic acid
• 别名: 1,3-benzodioxol-5-yl[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6406164
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34454787
• LogD (pH = 7.4): -1.1705447
• Log P: 1.2727789
• 摩尔折射率: 80.0045 cm^3
• 极化性: 30.620775 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.84
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6