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

• ChemBase编号: 648250
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H17N3O3/c1-12(2)9-20-18(22)14-10-24-16(21-14)11-23-15-7-3-5-13-6-4-8-19-17(13)15/h3-8,10H,1,9,11H2,2H3,(H,20,22)
• InChIKey: MDZMNHCFLUQEBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1466131
• LogD (pH = 7.4): 2.1475203
• Log P: 2.147538
• 摩尔折射率: 88.1393 cm^3
• 极化性: 34.99649 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: 2.76
• LOG S: -4.34
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6