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

• ChemBase编号: 847538
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O2/c1-12-6-7-15(22-12)10-21(2)11-17-19-16(20-23-17)9-13-4-3-5-14(18)8-13/h3-8H,9-11H2,1-2H3
• InChIKey: IVVKLZAJHLQWFH-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.65095
• LogD (pH = 7.4): 3.2768023
• Log P: 3.2950532
• 摩尔折射率: 86.2597 cm^3
• 极化性: 31.75666 Å^3
• 极化表面积: 55.3 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: 2.75
• LOG S: -3.06
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6