N-[1-(2-hydroxyphenyl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 629314
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC(c1ccccc1O)C
• InChI: InChI=1S/C22H19N3O4/c1-14(16-8-2-3-9-18(16)26)24-22(27)17-12-29-20(25-17)13-28-19-10-4-6-15-7-5-11-23-21(15)19/h2-12,14,26H,13H2,1H3,(H,24,27)
• InChIKey: VAVFRVUIKMUWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxyphenyl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2-hydroxyphenyl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(2-hydroxyphenyl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.20138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0093992
• LogD (pH = 7.4): 3.0036328
• Log P: 3.0104096
• 摩尔折射率: 105.7069 cm^3
• 极化性: 41.75121 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.71
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6