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

• ChemBase编号: 584897
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)CC1CCOCC1
• InChI: InChI=1S/C17H22FN3O2/c1-21(11-13-5-7-22-8-6-13)12-17-19-16(20-23-17)10-14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,10-12H2,1H3
• InChIKey: HJOOBEFXFAZJNR-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62686145
• LogD (pH = 7.4): 2.2989001
• Log P: 2.6996055
• 摩尔折射率: 87.4 cm^3
• 极化性: 32.70144 Å^3
• 极化表面积: 51.39 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: 1.56
• LOG S: -2.03
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6