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

• ChemBase编号: 124501
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(c(ccc(c1)CCNC(=O)CNC)OC)OC
• Canonical SMILES: CNCC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H20N2O3/c1-14-9-13(16)15-7-6-10-4-5-11(17-2)12(8-10)18-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,15,16)
• InChIKey: WKWLURIMYPNLHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218854
• PubChem CID: 24703003

理论计算性质

• Acid pKa: 15.319358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.571552
• LogD (pH = 7.4): -1.0150961
• Log P: 0.39963007
• 摩尔折射率: 69.7909 cm^3
• 极化性: 27.30959 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