N-(1-cyclopropylethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 518851
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H19N3O3/c1-12(13-7-8-13)21-19(23)15-10-25-17(22-15)11-24-16-6-2-4-14-5-3-9-20-18(14)16/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,21,23)
• InChIKey: RKHICIWBIIRYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-cyclopropylethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-cyclopropylethyl)-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3691545
• LogD (pH = 7.4): 2.370063
• Log P: 2.370079
• 摩尔折射率: 91.0554 cm^3
• 极化性: 36.351994 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: 2.87
• LOG S: -4.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6