2-({4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase编号: 584421
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(noc1C)c1cc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)ccc1
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C18H15N5O3/c1-10-21-17(23-26-10)12-4-2-3-11(7-12)14-8-15(20-9-16(24)25)22-18-13(14)5-6-19-18/h2-8H,9H2,1H3,(H,24,25)(H2,19,20,22)
• InChIKey: OSJIPPULHBMWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC传统名: ({4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

理论计算性质

JChem

• Acid pKa: 4.3146396
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.322608
• LogD (pH = 7.4): 0.17751384
• Log P: 1.3609881
• 摩尔折射率: 107.1362 cm^3
• 极化性: 37.395233 Å^3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5