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

• ChemBase编号: 451743
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1c(onc1CC1CC1)CN1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H20FN3O/c18-15-4-2-1-3-14(15)13-7-8-21(10-13)11-17-19-16(20-22-17)9-12-5-6-12/h1-4,12-13H,5-11H2
• InChIKey: XCJNXNYEHPXUMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6653714
• LogD (pH = 7.4): 3.1577053
• Log P: 3.370801
• 摩尔折射率: 83.4665 cm^3
• 极化性: 31.190489 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.2
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5