4-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 857745
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-13-7-16(8-14(2)21(13)26-15(3)24)11-22-12-18-9-17-10-19(25-4)5-6-20(17)23-18/h5-10,22-23H,11-12H2,1-4H3
• InChIKey: DELLVVFVMDGQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.99466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84144413
• LogD (pH = 7.4): 2.4526074
• Log P: 3.7512634
• 摩尔折射率: 102.5606 cm^3
• 极化性: 40.82243 Å^3
• 极化表面积: 63.35 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.35
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7