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

• ChemBase编号: 515769
• 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)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H19N3O3/c1-13(2)10-22(3)19(23)15-11-25-17(21-15)12-24-16-8-4-6-14-7-5-9-20-18(14)16/h4-9,11H,1,10,12H2,2-3H3
• InChIKey: YSBBBAMXDJDGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylprop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylprop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-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): 2.3702893
• LogD (pH = 7.4): 2.3712025
• Log P: 2.371214
• 摩尔折射率: 93.036 cm^3
• 极化性: 36.837933 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.8
• LOG S: -2.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6