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

• ChemBase编号: 655448
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O2/c1-21-11-13-5-6-20(9-13)10-16-18-15(19-22-16)8-12-3-2-4-14(17)7-12/h2-4,7,13H,5-6,8-11H2,1H3
• InChIKey: QBAIZZGGKPYHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43035483
• LogD (pH = 7.4): 2.0254498
• Log P: 2.324684
• 摩尔折射率: 82.7002 cm^3
• 极化性: 30.86914 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.87
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5