N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 398866
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)CC(=C)C
• InChI: InChI=1S/C20H21N3O3/c1-4-23(11-14(2)3)20(24)16-12-26-18(22-16)13-25-17-9-5-7-15-8-6-10-21-19(15)17/h5-10,12H,2,4,11,13H2,1,3H3
• InChIKey: SEXPTJSMIWNABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-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): 2.7270973
• LogD (pH = 7.4): 2.7280104
• Log P: 2.7280219
• 摩尔折射率: 97.7846 cm^3
• 极化性: 38.679947 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: 2.33
• LOG S: -3.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6