N-(2-hydroxyethyl)-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 524981
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C17H17N3O4/c1-20(7-8-21)17(22)15-10-24-16(19-15)11-23-13-4-5-14-12(9-13)3-2-6-18-14/h2-6,9-10,21H,7-8,11H2,1H3
• InChIKey: AYKIWZAHOMPWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-2-[(quinolin-6-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): 0.65440917
• LogD (pH = 7.4): 0.70580053
• Log P: 0.7065009
• 摩尔折射率: 85.8836 cm^3
• 极化性: 34.02568 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: -0.95
• LOG S: -2.09
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6