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

• ChemBase编号: 374807
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1c(noc1CN(Cc1c2c(ncc1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c1-24(13-16-11-12-21-18-10-6-5-9-17(16)18)14-19-22-20(23-25-19)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
• InChIKey: DQSNQJUDZPLVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 2.3926144
• LogD (pH = 7.4): 3.9028778
• Log P: 4.1273994
• 摩尔折射率: 108.4888 cm^3
• 极化性: 39.028496 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: 3.08
• LOG S: -2.87
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5