(2,3-dihydro-1-benzofuran-5-ylmethyl)[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amine

• ChemBase编号: 637703
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1cc2c(OCC2)cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H24N2O/c1-3-19-14(2)18-11-16(4-6-20(18)23-19)13-22-12-15-5-7-21-17(10-15)8-9-24-21/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3
• InChIKey: FRDVKRGBJKTKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.428387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4009128
• LogD (pH = 7.4): 2.8143382
• Log P: 4.4725523
• 摩尔折射率: 99.4928 cm^3
• 极化性: 39.337605 Å^3
• 极化表面积: 37.05 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: 2
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.9
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 4