4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol

• ChemBase编号: 761688
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c2oncc2)c(cc1)O)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)c2ccno2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H16N4O3/c23-8-7-19-17-10-13(12-3-5-20-18(12)22-17)11-1-2-15(24)14(9-11)16-4-6-21-25-16/h1-6,9-10,23-24H,7-8H2,(H2,19,20,22)
• InChIKey: GZEIGAUTYQXMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol
• IUPAC传统名: 4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol
• 别名: 4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-isoxazol-5-ylphenol

理论计算性质

JChem

• Acid pKa: 8.576671
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1589459
• LogD (pH = 7.4): 1.8210094
• Log P: 1.8743631
• 摩尔折射率: 95.3126 cm^3
• 极化性: 37.9141 Å^3
• 极化表面积: 107.2 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: 5
• 质子供体: 4
• Log P: 1.41
• LOG S: -2.28
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 5