N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 602805
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(OCC(=C)C)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)OCC(=C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(2)14-25-18-7-5-6-17(10-18)19(23)22(8-9-24-4)13-16-11-20-21(3)12-16/h5-7,10-12H,1,8-9,13-14H2,2-4H3
• InChIKey: KVMSWWVSDVGOPF-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]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-3-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1934552
• LogD (pH = 7.4): 2.1935346
• Log P: 2.1935358
• 摩尔折射率: 109.3972 cm^3
• 极化性: 37.181683 Å^3
• 极化表面积: 56.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 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