{2-[2-(1H-indol-5-yl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 818441
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: c1(cc2c([nH]cc2)cc1)c1c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C18H20N2O/c1-20(2)11-12-21-18-6-4-3-5-16(18)14-7-8-17-15(13-14)9-10-19-17/h3-10,13,19H,11-12H2,1-2H3
• InChIKey: YNYAYETVBAOOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(1H-indol-5-yl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(1H-indol-5-yl)phenoxy]ethyl}dimethylamine
• 别名: 2-[2-(1H-indol-5-yl)phenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 16.279026
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.52371645
• LogD (pH = 7.4): 2.214993
• Log P: 3.5802064
• 摩尔折射率: 86.763 cm^3
• 极化性: 36.24492 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.16
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5