(2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 565765
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H24FN3O2/c1-2-27-20-8-5-14(10-15(20)13-26)12-25-9-3-4-19(25)21-23-17-7-6-16(22)11-18(17)24-21/h5-8,10-11,19,26H,2-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: FDUMRJAJEMCWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 11.476998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.717963
• LogD (pH = 7.4): 3.0548542
• Log P: 3.190783
• 摩尔折射率: 102.9812 cm^3
• 极化性: 40.70008 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.11
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6