5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 477243
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C23H23FN4OS/c1-14-20(27-23(29-14)15-5-8-17(30-2)9-6-15)13-28-11-3-4-21(28)22-25-18-10-7-16(24)12-19(18)26-22/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,25,26)
• InChIKey: GMYKFRKPFAPJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6691322
• LogD (pH = 7.4): 4.591579
• Log P: 4.634908
• 摩尔折射率: 128.1509 cm^3
• 极化性: 46.79539 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.01
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4