2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase编号: 122107
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc(c(cc1)OCCC)OCC)CN
• Canonical SMILES: CCCOc1ccc(cc1OCC)C(c1c[nH]c2c1cccc2)CN
• InChI: InChI=1S/C21H26N2O2/c1-3-11-25-20-10-9-15(12-21(20)24-4-2)17(13-22)18-14-23-19-8-6-5-7-16(18)19/h5-10,12,14,17,23H,3-4,11,13,22H2,1-2H3
• InChIKey: NYFBITYSOMRRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethanamine
• 别名: 2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethanamine

登记号

• PubChem SID: 162216460
• PubChem CID: 16394797

理论计算性质

• Acid pKa: 16.606157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9041621
• LogD (pH = 7.4): 1.7116202
• Log P: 3.90601
• 摩尔折射率: 101.8871 cm^3
• 极化性: 40.877335 Å^3
• 极化表面积: 60.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true