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

• ChemBase编号: 864958
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C19H19N3O3/c1-12(13-5-6-13)21-19(23)16-10-25-18(22-16)11-24-17-4-2-3-14-9-20-8-7-15(14)17/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,23)
• InChIKey: HWUVRWFCKQLZDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9425813
• LogD (pH = 7.4): 1.9836681
• Log P: 1.9842288
• 摩尔折射率: 91.4274 cm^3
• 极化性: 36.34484 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6