1-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 513081
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H20FN3O3/c1-11-16(12(2)22-17(11)13(3)25)18-23-19(24-27-18)20(8-9-26-10-20)14-4-6-15(21)7-5-14/h4-7,22H,8-10H2,1-3H3
• InChIKey: QLJWPARNJANXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-(4-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• LogD (pH = 7.4): 3.3082125
• Log P: 3.3082366
• 摩尔折射率: 120.9326 cm^3
• 极化性: 37.236904 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.591704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3082361

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1