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

• ChemBase编号: 328240
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)CCOc1ccc(cc1)C
• InChI: InChI=1S/C20H22FN3O2/c1-15-6-8-18(9-7-15)25-11-10-24(2)14-20-22-19(23-26-20)13-16-4-3-5-17(21)12-16/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: NPDLIVGBFKJBSZ-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-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4033606
• LogD (pH = 7.4): 4.4025874
• Log P: 4.4555416
• 摩尔折射率: 99.6999 cm^3
• 极化性: 37.378113 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.69
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8