benzyl({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 525045
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H18FN3O/c1-22(12-14-6-3-2-4-7-14)13-18-20-17(21-23-18)11-15-8-5-9-16(19)10-15/h2-10H,11-13H2,1H3
• InChIKey: SROCWPHJAHNMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: benzyl({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: N-benzyl-1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0313857
• LogD (pH = 7.4): 4.0300584
• Log P: 4.082932
• 摩尔折射率: 88.7191 cm^3
• 极化性: 33.08315 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6