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

• ChemBase编号: 408379
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C16H15N3O3/c1-19(2)16(20)12-9-22-14(18-12)10-21-13-7-3-5-11-6-4-8-17-15(11)13/h3-9H,10H2,1-2H3
• InChIKey: DVLYGRHDCXGEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N,N-dimethyl-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): 1.3956783
• LogD (pH = 7.4): 1.3965913
• Log P: 1.3966029
• 摩尔折射率: 79.5913 cm^3
• 极化性: 31.557869 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4