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

• ChemBase编号: 580023
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1COCC1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-9-13-6-8-24-10-13)15-11-26-17(22-15)12-25-16-5-1-3-14-4-2-7-20-18(14)16/h1-5,7,11,13H,6,8-10,12H2,(H,21,23)
• InChIKey: OMXMTPFDJAXTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.21322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1907771
• LogD (pH = 7.4): 1.1916841
• Log P: 1.1917018
• 摩尔折射率: 93.2883 cm^3
• 极化性: 37.055843 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.89
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6