2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 619825
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H24FN3O/c1-15-19(20-12-17(23)7-8-21(20)25-15)13-22(27)24-14-16-5-4-6-18(11-16)26-9-2-3-10-26/h4-8,11-12,25H,2-3,9-10,13-14H2,1H3,(H,24,27)
• InChIKey: QJIBFKPNNUPFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6136498
• LogD (pH = 7.4): 3.705757
• Log P: 3.7070673
• 摩尔折射率: 107.1193 cm^3
• 极化性: 41.04379 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: 1
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.5
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5