2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 380925
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N(C(=O)COC)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COCC(=O)N(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C17H20N2O3/c1-21-13-17(20)19(11-14-6-5-9-18-10-14)12-15-7-3-4-8-16(15)22-2/h3-10H,11-13H2,1-2H3
• InChIKey: VGVWVDSCBAGHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-methoxy-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.747562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2442838
• LogD (pH = 7.4): 1.3155353
• Log P: 1.3165448
• 摩尔折射率: 84.2442 cm^3
• 极化性: 32.642773 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7