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

• ChemBase编号: 122112
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc(c(cc1)OCCC)OC)CN
• Canonical SMILES: CCCOc1ccc(cc1OC)C(c1c[nH]c2c1cccc2)CN
• InChI: InChI=1S/C20H24N2O2/c1-3-10-24-19-9-8-14(11-20(19)23-2)16(12-21)17-13-22-18-7-5-4-6-15(17)18/h4-9,11,13,16,22H,3,10,12,21H2,1-2H3
• InChIKey: GRZCBPDKMIZUHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216465
• PubChem CID: 16394801

理论计算性质

• Acid pKa: 16.606169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5473402
• LogD (pH = 7.4): 1.3546416
• Log P: 3.549202
• 摩尔折射率: 97.1385 cm^3
• 极化性: 39.030815 Å^3
• 极化表面积: 60.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true