4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol

• ChemBase编号: 689488
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(Cc1cc(c(cc1)O)OC)C)C)C
• Canonical SMILES: COc1cc(ccc1O)CC(NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H26N2O2/c1-13(9-16-6-8-20(24)21(11-16)25-4)22-12-17-5-7-19-18(10-17)14(2)15(3)23-19/h5-8,10-11,13,22-24H,9,12H2,1-4H3
• InChIKey: ZULLUKANCNLRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol
• IUPAC传统名: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol
• 别名: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.44066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0976685
• LogD (pH = 7.4): 1.8650727
• Log P: 3.8380985
• 摩尔折射率: 102.8139 cm^3
• 极化性: 40.63891 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.04
• LOG S: -3.86
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5