N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 648801
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H18FN3O2S/c1-21(17(22)15-6-4-12(23-15)10-24-2)8-7-16-19-13-5-3-11(18)9-14(13)20-16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
• InChIKey: SEHLBAQNCFANRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.20017
• LogD (pH = 7.4): 2.426302
• Log P: 2.43022
• 摩尔折射率: 92.6136 cm^3
• 极化性: 35.87559 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6