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

• ChemBase编号: 533754
• 分子式: C22H20FN5O3
• 平均质量: 421.4243032
• 单一同位素质量: 421.15501775
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H20FN5O3/c1-30-22(29)14-6-4-13(5-7-14)20-26-19(31-27-20)12-28-10-2-3-18(28)21-24-16-9-8-15(23)11-17(16)25-21/h4-9,11,18H,2-3,10,12H2,1H3,(H,24,25)
• InChIKey: HDHMLYCYFOCSCU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.6249592
• LogD (pH = 7.4): 4.202802
• Log P: 4.218279
• 摩尔折射率: 122.333 cm^3
• 极化性: 43.71368 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.15
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5