{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 775973
• 分子式: C28H26N4O2
• 平均质量: 450.53164
• 单一同位素质量: 450.20557609
• SMILES: c1(nc(on1)CN(Cc1c2c(nccc2)c(cc1)OC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C28H26N4O2/c1-32(18-22-15-16-24(33-2)27-23(22)14-9-17-29-27)19-25-30-28(31-34-25)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,26H,18-19H2,1-2H3
• InChIKey: PXIJBLPGVJFGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2641025
• LogD (pH = 7.4): 5.489647
• Log P: 5.587902
• 摩尔折射率: 133.5567 cm^3
• 极化性: 52.194675 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.69
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7