[(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine

• ChemBase编号: 463426
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1cc2c(c(c1)OC)OCO2)C)CC
• Canonical SMILES: COc1cc(CNCc2ccc3c(c2)c(C)c([nH]3)CC)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O3/c1-4-17-13(2)16-7-14(5-6-18(16)23-17)10-22-11-15-8-19(24-3)21-20(9-15)25-12-26-21/h5-9,22-23H,4,10-12H2,1-3H3
• InChIKey: DKUDOMMOUSUKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine
• 别名: 1-(2-ethyl-3-methyl-1H-indol-5-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.428387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1168939
• LogD (pH = 7.4): 2.7042034
• Log P: 4.055897
• 摩尔折射率: 101.9501 cm^3
• 极化性: 40.693916 Å^3
• 极化表面积: 55.51 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.07
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 4