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

• ChemBase编号: 453387
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-26(15-18-9-5-11-20-19(18)10-6-14-23-20)16-22-24-21(25-27-22)13-12-17-7-3-2-4-8-17/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: CFCWELMHKOKRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1047747
• LogD (pH = 7.4): 4.3936577
• Log P: 4.5104165
• 摩尔折射率: 107.025 cm^3
• 极化性: 41.84966 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7