7-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 418743
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(Cc1nonc1C)C)c1cnn(c1)C
• InChI: InChI=1S/C20H20N6O3/c1-12-19(24-29-23-12)11-25(2)20(27)16-8-17(13-9-21-26(3)10-13)22-18-7-14(28-4)5-6-15(16)18/h5-10H,11H2,1-4H3
• InChIKey: NZRLPLNAHACFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.258201
• LogD (pH = 7.4): 1.2583164
• Log P: 1.2583178
• 摩尔折射率: 118.0344 cm^3
• 极化性: 41.96947 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.72
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5