2-(2-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 451837
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(noc1CN(Cc1c(OC(C(=O)O)C)cccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1ccccc1OC(C(=O)O)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O4/c1-13(19(24)25)26-16-8-4-3-6-15(16)11-23(2)12-17-21-18(22-27-17)14-7-5-9-20-10-14/h3-10,13H,11-12H2,1-2H3,(H,24,25)
• InChIKey: SDTKNAUFFSBLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)propanoic acid
• 别名: 2-{2-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9791648
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07609595
• LogD (pH = 7.4): -0.68760896
• Log P: 0.08634875
• 摩尔折射率: 109.4523 cm^3
• 极化性: 38.195316 Å^3
• 极化表面积: 101.58 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: 8
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8