3-{[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 589947
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1[nH]c2c(c1C)cc(cc2)F)C)C
• InChI: InChI=1S/C16H22FN3O/c1-10(7-16(21)18-3)20(4)9-15-11(2)13-8-12(17)5-6-14(13)19-15/h5-6,8,10,19H,7,9H2,1-4H3,(H,18,21)
• InChIKey: DPGFSQIOUTUOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.74429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1061491
• LogD (pH = 7.4): 0.4425648
• Log P: 2.1378336
• 摩尔折射率: 82.744 cm^3
• 极化性: 32.56474 Å^3
• 极化表面积: 48.13 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: 1.99
• LOG S: -3.02
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5