3-[1-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 514072
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1c(C)c2c(n1C)ccc(c2)F)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-10(8-15(22)19-3)20(4)17(23)16-11(2)13-9-12(18)6-7-14(13)21(16)5/h6-7,9-10H,8H2,1-5H3,(H,19,22)
• InChIKey: YUCWGRSXDXLGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(5-fluoro-1,3-dimethylindol-2-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 5-fluoro-N,1,3-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.514918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7181052
• LogD (pH = 7.4): 1.7181053
• Log P: 1.7181053
• 摩尔折射率: 87.9698 cm^3
• 极化性: 33.813164 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.84
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4