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

• ChemBase编号: 612281
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C20H23N3O3/c1-14(2)8-10-23(3)20(24)18-12-26-19(22-18)13-25-16-6-7-17-15(11-16)5-4-9-21-17/h4-7,9,11-12,14H,8,10,13H2,1-3H3
• InChIKey: TZICZFKMDBKQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-methylbutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(3-methylbutyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(3-methylbutyl)-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): 2.9554293
• LogD (pH = 7.4): 3.0068207
• Log P: 3.007521
• 摩尔折射率: 98.0135 cm^3
• 极化性: 38.914425 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: 2.62
• LOG S: -3.31
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6