2-(3-fluorophenyl)-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3,4-oxadiazole

• ChemBase编号: 489309
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(oc(n1)CN1C(c2cc(OC)ccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-25-17-8-3-5-14(12-17)18-9-4-10-24(18)13-19-22-23-20(26-19)15-6-2-7-16(21)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3
• InChIKey: XVNWZAYUQJPXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-(3-fluorophenyl)-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3,4-oxadiazole
• 别名: 2-(3-fluorophenyl)-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2649803
• LogD (pH = 7.4): 2.8632822
• Log P: 3.1690874
• 摩尔折射率: 108.4583 cm^3
• 极化性: 37.484352 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5