N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 769105
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C(COC)C)Cc1cnccc1
• Canonical SMILES: COCC(N(C(=O)Cc1cccnc1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H26N2O4/c1-15(14-24-2)22(20(23)11-16-6-5-9-21-12-16)13-17-7-8-18(25-3)19(10-17)26-4/h5-10,12,15H,11,13-14H2,1-4H3
• InChIKey: TWEORHTYRDXTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7314277
• LogD (pH = 7.4): 1.8113145
• Log P: 1.8124613
• 摩尔折射率: 99.8256 cm^3
• 极化性: 38.84887 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.76
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9