N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 644888
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)C(Cn1cccn1)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-4-20(14-16-9-6-7-10-17(16)23-5-2)18(22)15(3)13-21-12-8-11-19-21/h6-12,15H,4-5,13-14H2,1-3H3
• InChIKey: DQLWBLUJQDHOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5797813
• LogD (pH = 7.4): 2.5799139
• Log P: 2.5799155
• 摩尔折射率: 102.5085 cm^3
• 极化性: 35.184032 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8