[3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-indol-2-yl]methanol

• ChemBase编号: 740521
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [nH]1c(c(c2c1ccc(c2)c1cc(c(c(c1)OC)OC)OC)C)CO
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(C)c([nH]2)CO
• InChI: InChI=1S/C19H21NO4/c1-11-14-7-12(5-6-15(14)20-16(11)10-21)13-8-17(22-2)19(24-4)18(9-13)23-3/h5-9,20-21H,10H2,1-4H3
• InChIKey: QBCNJXKZYHPWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-indol-2-yl]methanol
• IUPAC传统名: [3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-indol-2-yl]methanol
• 别名: [3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-indol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.779512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.912292
• LogD (pH = 7.4): 2.912292
• Log P: 2.912292
• 摩尔折射率: 93.4049 cm^3
• 极化性: 38.28049 Å^3
• 极化表面积: 63.71 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.48
• 极化表面积: 63.71 Å^2
• 可自由旋转的化学键: 5