3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 546597
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN3OS/c1-24-14-5-2-12(3-6-14)11-20-18(23)9-8-17-21-15-7-4-13(19)10-16(15)22-17/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LPYPVIRLNCREMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.900319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8823757
• LogD (pH = 7.4): 3.1154788
• Log P: 3.1195571
• 摩尔折射率: 94.6093 cm^3
• 极化性: 37.339718 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6