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

• ChemBase编号: 445905
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C19H20FN3O/c1-23(11-10-15-6-3-2-4-7-15)14-19-21-18(22-24-19)13-16-8-5-9-17(20)12-16/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: QIWNBNMOYHDFRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6288073
• LogD (pH = 7.4): 4.134784
• Log P: 4.3572316
• 摩尔折射率: 93.4741 cm^3
• 极化性: 34.849026 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.58
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7