N-[4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 507250
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1ccc(NC(=O)C)cc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNCc1ccc(cc1)NC(=O)C)F
• InChI: InChI=1S/C21H24FN3O/c1-4-20-13(2)19-10-17(22)9-16(21(19)25-20)12-23-11-15-5-7-18(8-6-15)24-14(3)26/h5-10,23,25H,4,11-12H2,1-3H3,(H,24,26)
• InChIKey: SIXXCCQCENMQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.354493
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.9670692
• LogD (pH = 7.4): 2.4863641
• Log P: 3.9707472
• 摩尔折射率: 104.7994 cm^3
• 极化性: 40.232723 Å^3
• 极化表面积: 56.92 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: 3
• Log P: 3.46
• LOG S: -5.26
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5