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

• ChemBase编号: 639000
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c1(nc(on1)CN(Cc1cc(c(cc1)OC)OC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H27N3O3/c1-29(17-19-14-15-22(30-2)23(16-19)31-3)18-24-27-26(28-32-24)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,25H,17-18H2,1-3H3
• InChIKey: VILWPCBLCMNRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (3,4-dimethoxybenzyl){[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.471205
• LogD (pH = 7.4): 5.2118883
• Log P: 5.237602
• 摩尔折射率: 126.0986 cm^3
• 极化性: 48.0562 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.05
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7