N,N-dimethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 714664
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C16H15N3O3/c1-19(2)16(20)14-9-22-15(18-14)10-21-12-5-6-13-11(8-12)4-3-7-17-13/h3-9H,10H2,1-2H3
• InChIKey: LZNGEOOJVIHAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N,N-dimethyl-2-[(6-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): 1.3445112
• LogD (pH = 7.4): 1.3959025
• Log P: 1.3966029
• 摩尔折射率: 79.5913 cm^3
• 极化性: 31.551424 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: -2.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4