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

• ChemBase编号: 385617
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: n1c(noc1CN(Cc1oc(cc1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClN3O2/c1-11-3-8-14(21-11)9-20(2)10-15-18-16(19-22-15)12-4-6-13(17)7-5-12/h3-8H,9-10H2,1-2H3
• InChIKey: GUUVRTSUOXBHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(4-chlorophenyl)-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): 2.7056618
• LogD (pH = 7.4): 3.6975842
• Log P: 3.749493
• 摩尔折射率: 96.9129 cm^3
• 极化性: 32.865517 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.24
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5