[(5-methoxy-1H-indol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 521828
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(CC(OC)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(CC(OC)(C)C)C
• InChI: InChI=1S/C17H26N2O2/c1-12(10-17(2,3)21-5)18-11-14-8-13-9-15(20-4)6-7-16(13)19-14/h6-9,12,18-19H,10-11H2,1-5H3
• InChIKey: ZXQRJTRZFPAZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1H-indol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(5-methoxy-1H-indol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: (3-methoxy-1,3-dimethylbutyl)[(5-methoxy-1H-indol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 15.994693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.652974
• LogD (pH = 7.4): 0.44499558
• Log P: 2.5193975
• 摩尔折射率: 86.1179 cm^3
• 极化性: 35.033268 Å^3
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.78
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 7