5-fluoro-2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 326675
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)COc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H20FN5O2/c22-14-8-9-16-17(11-14)24-21(23-16)18-7-4-10-27(18)12-20-25-19(26-29-20)13-28-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H,23,24)
• InChIKey: STXCLCJUYMLXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5142407
• LogD (pH = 7.4): 3.8023846
• Log P: 3.8076096
• 摩尔折射率: 105.4831 cm^3
• 极化性: 41.118618 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6