5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 635966
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C20H26FN3O/c21-18-8-4-5-15(11-18)12-19-22-20(25-23-19)14-24-10-9-17(13-24)16-6-2-1-3-7-16/h4-5,8,11,16-17H,1-3,6-7,9-10,12-14H2
• InChIKey: VFTOCNOWFHQHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-3-(3-fluorobenzyl)-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): 2.27417
• LogD (pH = 7.4): 4.0286307
• Log P: 4.6315184
• 摩尔折射率: 97.2695 cm^3
• 极化性: 36.772312 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: 4.72
• LOG S: -4.3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5