2-(difluoromethoxy)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 517538
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1OC(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19F2N3O3/c1-20-10-12(9-19-20)11-21(7-8-23-2)15(22)13-5-3-4-6-14(13)24-16(17)18/h3-6,9-10,16H,7-8,11H2,1-2H3
• InChIKey: USBSOLFQERGTEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1456025
• LogD (pH = 7.4): 2.1456819
• Log P: 2.1456828
• 摩尔折射率: 95.9614 cm^3
• 极化性: 31.4698 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7