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

• ChemBase编号: 699369
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: n1c(noc1CN(Cc1oc(cc1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-11-3-8-14(24-11)9-23(2)10-15-21-16(22-25-15)12-4-6-13(7-5-12)17(18,19)20/h3-8H,9-10H2,1-2H3
• InChIKey: XJTZCRHJUMJZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.019819
• LogD (pH = 7.4): 4.0117226
• Log P: 4.0636287
• 摩尔折射率: 98.0818 cm^3
• 极化性: 32.08466 Å^3
• 极化表面积: 55.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.01
• 极化表面积: 55.3 Å^2