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

• ChemBase编号: 351944
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)COc1cccc2c1ccnc2)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)5-8-20-18(23)16-9-14(25-21-16)11-24-17-4-2-3-13-10-19-7-6-15(13)17/h2-4,6-7,9-10,12,22H,5,8,11H2,1H3,(H,20,23)
• InChIKey: VZRNSHQHEFOMOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8010554
• LogD (pH = 7.4): 0.84243107
• Log P: 0.84299797
• 摩尔折射率: 91.9262 cm^3
• 极化性: 35.866665 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: -0.03
• LOG S: -2.97
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7