N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 347596
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)COc1cccc2c1ccnc2)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)5-8-20-18(23)15-10-25-17(21-15)11-24-16-4-2-3-13-9-19-7-6-14(13)16/h2-4,6-7,9-10,12,22H,5,8,11H2,1H3,(H,20,23)
• InChIKey: SWNOQLGHLJTMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-hydroxybutyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5318617
• LogD (pH = 7.4): 0.5729471
• Log P: 0.5735093
• 摩尔折射率: 90.6431 cm^3
• 极化性: 35.862427 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: -0.26
• LOG S: -2.78
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7