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

• ChemBase编号: 737731
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(on2)C(C)(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H22FN5O/c1-18(2,3)17-22-15(23-25-17)10-24-8-4-5-14(24)16-20-12-7-6-11(19)9-13(12)21-16/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,21)
• InChIKey: UGCKNVLNZHVOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9362738
• LogD (pH = 7.4): 4.0925775
• Log P: 4.0950155
• 摩尔折射率: 93.2234 cm^3
• 极化性: 36.29381 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.4772215

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.27
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4