3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-methoxyphenyl)propanamide hydrochloride

• ChemBase编号: 192578
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N(C(=O)CCN(CCc1cc(c(cc1)OC)OC)C)c1c(OC)cccc1.Cl
• Canonical SMILES: COc1cc(CCN(CCC(=O)Nc2ccccc2OC)C)ccc1OC.Cl
• InChI: InChI=1S/C21H28N2O4.ClH/c1-23(13-11-16-9-10-19(26-3)20(15-16)27-4)14-12-21(24)22-17-7-5-6-8-18(17)25-2;/h5-10,15H,11-14H2,1-4H3,(H,22,24);1H
• InChIKey: HIMXUFSLHICZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-methoxyphenyl)propanamide hydrochloride
• IUPAC传统名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-methoxyphenyl)propanamide hydrochloride

登记号

• PubChem SID: 164248488
• PubChem CID: 45928423

理论计算性质

• Acid pKa: 12.452854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38217103
• LogD (pH = 7.4): 1.1449248
• Log P: 2.879588
• 摩尔折射率: 107.8066 cm^3
• 极化性: 41.1717 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds