2,6-difluoro-3-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 829214
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(c(ccc1F)OC)F
• Canonical SMILES: COCCN(C(=O)c1c(F)ccc(c1F)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19F2N3O3/c1-20-9-11(8-19-20)10-21(6-7-23-2)16(22)14-12(17)4-5-13(24-3)15(14)18/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: YWIMYBTYDYDGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 2,6-difluoro-3-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5042481
• LogD (pH = 7.4): 1.5043275
• Log P: 1.5043285
• 摩尔折射率: 96.3853 cm^3
• 极化性: 31.408033 Å^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.9