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

• ChemBase编号: 774874
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C17H17N3O4/c1-20(8-9-21)17(22)13-10-24-15(19-13)11-23-14-6-2-4-12-5-3-7-18-16(12)14/h2-7,10,21H,8-9,11H2,1H3
• InChIKey: RLJICNCRCRIHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70557624
• LogD (pH = 7.4): 0.70648926
• Log P: 0.7065009
• 摩尔折射率: 85.8836 cm^3
• 极化性: 34.032055 Å^3
• 极化表面积: 88.69 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: 1
• Log P: -1.29
• LOG S: -1.79
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6