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

• ChemBase编号: 425932
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-17-9-5-7-16(19(17)26-2)14-22-20(24)18(23-11-3-4-12-23)15-8-6-10-21-13-15/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: AMEGDXSGWMIWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.78184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019969836
• LogD (pH = 7.4): 1.4304335
• Log P: 1.6185713
• 摩尔折射率: 100.0726 cm^3
• 极化性: 38.948906 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.68
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7