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

• ChemBase编号: 577505
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CNCc2cc(C)cc3c2[nH]c(c3C)C)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O3/c1-12-5-16(20-17(6-12)13(2)14(3)23-20)10-22-9-15-7-18(24-4)21-19(8-15)25-11-26-21/h5-8,22-23H,9-11H2,1-4H3
• InChIKey: DEAYHKFOVXTGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.503345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.063183
• LogD (pH = 7.4): 2.6062152
• Log P: 4.046796
• 摩尔折射率: 102.4673 cm^3
• 极化性: 40.615097 Å^3
• 极化表面积: 55.51 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: 3.66
• LOG S: -4.29
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 4