2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 193980
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c([nH]c2c1ccc(c2)C)C)C(=O)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(CC(=O)c2c(C)[nH]c3c2ccc(c3)C)C)ccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-15-6-8-18-19(12-15)24-16(2)23(18)20(26)14-25(3)11-10-17-7-9-21(27-4)22(13-17)28-5/h6-9,12-13,24H,10-11,14H2,1-5H3
• InChIKey: JGWRJDJPQXJSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164249890
• PubChem CID: 3261017

理论计算性质

• Acid pKa: 13.649453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0153031
• LogD (pH = 7.4): 3.6195035
• Log P: 3.9319284
• 摩尔折射率: 113.4612 cm^3
• 极化性: 44.42976 Å^3
• 极化表面积: 54.56 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