(2-ethoxy-5-{[(1H-indol-4-ylmethyl)amino]methyl}phenyl)methyl acetate

• ChemBase编号: 696119
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(ccc(c1)CNCc1c2c([nH]cc2)ccc1)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O3/c1-3-25-21-8-7-16(11-18(21)14-26-15(2)24)12-22-13-17-5-4-6-20-19(17)9-10-23-20/h4-11,22-23H,3,12-14H2,1-2H3
• InChIKey: VEZLQKSOXQSTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[(1H-indol-4-ylmethyl)amino]methyl}phenyl)methyl acetate
• IUPAC传统名: (2-ethoxy-5-{[(1H-indol-4-ylmethyl)amino]methyl}phenyl)methyl acetate
• 别名: 2-ethoxy-5-{[(1H-indol-4-ylmethyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1156405
• LogD (pH = 7.4): 1.4370753
• Log P: 3.2277422
• 摩尔折射率: 102.1843 cm^3
• 极化性: 40.995247 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.26
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 9