N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 663562
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)Cc1ccncc1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Cc1ccncc1)C)C
• InChI: InChI=1S/C19H24N2O2/c1-15(2)14-23-18-7-5-4-6-17(18)13-21(3)19(22)12-16-8-10-20-11-9-16/h4-11,15H,12-14H2,1-3H3
• InChIKey: GLFKBZLAHBORIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7315125
• LogD (pH = 7.4): 2.843152
• Log P: 2.8448362
• 摩尔折射率: 91.6443 cm^3
• 极化性: 35.63884 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7