N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 573757
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(ccc(c1)CCNC(=O)CC1CNCC1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC2CNCC2)ccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-20-14-4-3-12(9-15(14)21-2)6-8-18-16(19)10-13-5-7-17-11-13/h3-4,9,13,17H,5-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: IGDHREUULWOCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.633565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4239624
• LogD (pH = 7.4): -2.3315458
• Log P: 0.81674397
• 摩尔折射率: 81.9853 cm^3
• 极化性: 32.102596 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.9
• LOG S: -2.1
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7