N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase编号: 219187
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C21H23ClN2O3/c1-26-19-7-3-14(11-20(19)27-2)4-8-21(25)23-10-9-15-13-24-18-6-5-16(22)12-17(15)18/h3,5-7,11-13,24H,4,8-10H2,1-2H3,(H,23,25)
• InChIKey: BJIJSXGNINEQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide

登记号

• PubChem SID: 164275097
• PubChem CID: 16409102

理论计算性质

• Acid pKa: 14.974462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8728945
• LogD (pH = 7.4): 3.8728948
• Log P: 3.8728948
• 摩尔折射率: 106.8708 cm^3
• 极化性: 42.435307 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds