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

• ChemBase编号: 569352
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H19FN4O/c1-13-10-20-8-7-15(13)11-23(2)12-18-21-17(22-24-18)9-14-5-3-4-6-16(14)19/h3-8,10H,9,11-12H2,1-2H3
• InChIKey: CBWNMOZHKNRGQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.512318
• LogD (pH = 7.4): 3.3214133
• Log P: 3.3489718
• 摩尔折射率: 91.6034 cm^3
• 极化性: 33.96316 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6