N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 749925
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H19N5O3/c1-24(11-14-10-22-25(2)12-14)20(26)17-9-16(28-23-17)13-27-18-7-3-5-15-6-4-8-21-19(15)18/h3-10,12H,11,13H2,1-2H3
• InChIKey: YSNBZABGNIQKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8174126
• LogD (pH = 7.4): 1.8184121
• Log P: 1.8184248
• 摩尔折射率: 114.3904 cm^3
• 极化性: 39.728245 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.66
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6