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

• ChemBase编号: 668577
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H21N3O3/c1-26(14-12-17-7-3-2-4-8-17)23(27)19-15-29-21(25-19)16-28-20-11-5-9-18-10-6-13-24-22(18)20/h2-11,13,15H,12,14,16H2,1H3
• InChIKey: SGIYTSQKXLWCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4088125
• LogD (pH = 7.4): 3.4097257
• Log P: 3.4097373
• 摩尔折射率: 108.9589 cm^3
• 极化性: 42.99457 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7