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

• ChemBase编号: 842086
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: n1c(noc1CN(Cc1c2c(ncc1)cccc2)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClN4O/c1-25(12-15-10-11-22-18-5-3-2-4-17(15)18)13-19-23-20(24-26-19)14-6-8-16(21)9-7-14/h2-11H,12-13H2,1H3
• InChIKey: CIZJQNPJXJBADU-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)(quinolin-4-ylmethyl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9567964
• LogD (pH = 7.4): 4.4670634
• Log P: 4.691588
• 摩尔折射率: 113.2936 cm^3
• 极化性: 40.84832 Å^3
• 极化表面积: 55.05 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: 3.8
• LOG S: -3.64
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5