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

• ChemBase编号: 697188
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)6-8-20-18(23)16-10-25-17(21-16)11-24-14-4-5-15-13(9-14)3-2-7-19-15/h2-5,7,9-10,12,22H,6,8,11H2,1H3,(H,20,23)
• InChIKey: KTMVAKJGUZFDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-hydroxybutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90726775
• LogD (pH = 7.4): 0.95865333
• Log P: 0.9593596
• 摩尔折射率: 90.2711 cm^3
• 极化性: 35.863094 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.03
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7