N-[2-(ethylsulfanyl)phenyl]-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 778242
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Nc2c(SCC)cccc2)CCC1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4OS/c1-2-27-18-8-4-3-6-15(18)24-20(26)25-11-5-7-17(25)19-22-14-10-9-13(21)12-16(14)23-19/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3,(H,22,23)(H,24,26)
• InChIKey: GEBRHHUACFSAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-2-(5-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.417567
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9413748
• LogD (pH = 7.4): 4.048753
• Log P: 4.0503635
• 摩尔折射率: 107.3006 cm^3
• 极化性: 41.42521 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.21
• LOG S: -4.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4