N-methyl-3-phenyl-N-(quinolin-5-ylmethyl)-1,2,4-oxadiazol-5-amine

• ChemBase编号: 644535
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: n1c(onc1c1ccccc1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(c1onc(n1)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H16N4O/c1-23(13-15-9-5-11-17-16(15)10-6-12-20-17)19-21-18(22-24-19)14-7-3-2-4-8-14/h2-12H,13H2,1H3
• InChIKey: WZFZLPMIHBDXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-(quinolin-5-ylmethyl)-1,2,4-oxadiazol-5-amine
• IUPAC传统名: N-methyl-3-phenyl-N-(quinolin-5-ylmethyl)-1,2,4-oxadiazol-5-amine
• 别名: N-methyl-3-phenyl-N-(5-quinolinylmethyl)-1,2,4-oxadiazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9012485
• LogD (pH = 7.4): 4.9190235
• Log P: 4.9192553
• 摩尔折射率: 104.521 cm^3
• 极化性: 36.774094 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.4
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4