N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 461123
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1OCC(=C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(2)14-25-18-8-6-5-7-17(18)19(23)22(9-10-24-4)13-16-11-20-21(3)12-16/h5-8,11-12H,1,9-10,13-14H2,2-4H3
• InChIKey: IGBCVOGEFDUSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-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): 2.1934555
• LogD (pH = 7.4): 2.1935346
• Log P: 2.1935358
• 摩尔折射率: 109.3972 cm^3
• 极化性: 37.183773 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9