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

• ChemBase编号: 424158
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N(C(=O)COC)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COCC(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C20H26N2O3/c1-16(2)14-25-19-6-4-17(5-7-19)12-22(20(23)15-24-3)13-18-8-10-21-11-9-18/h4-11,16H,12-15H2,1-3H3
• InChIKey: DPWHRGREWOHQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.748964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.451248
• LogD (pH = 7.4): 2.5592284
• Log P: 2.560848
• 摩尔折射率: 97.9884 cm^3
• 极化性: 38.165874 Å^3
• 极化表面积: 51.66 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: 2.54
• LOG S: -2.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7