[(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine

• ChemBase编号: 490609
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1cc(c(cc1)F)OC)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H23FN2O/c1-4-18-13(2)16-9-14(6-8-19(16)23-18)11-22-12-15-5-7-17(21)20(10-15)24-3/h5-10,22-23H,4,11-12H2,1-3H3
• InChIKey: GXXPFAWSMMMTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine
• IUPAC传统名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine
• 别名: 1-(2-ethyl-3-methyl-1H-indol-5-yl)-N-(4-fluoro-3-methoxybenzyl)methanamine

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): 1.6035087
• LogD (pH = 7.4): 3.1592596
• Log P: 4.5753655
• 摩尔折射率: 96.3996 cm^3
• 极化性: 37.882122 Å^3
• 极化表面积: 37.05 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: 2
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.83
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 4