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

• ChemBase编号: 409534
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(nc(on1)CN(Cc1cc(OC)ccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-28(17-19-10-9-15-22(16-19)29-2)18-23-26-25(27-30-23)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,24H,17-18H2,1-2H3
• InChIKey: NKSPPJKAPHZRID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.581062
• LogD (pH = 7.4): 5.4013968
• Log P: 5.4336863
• 摩尔折射率: 119.6354 cm^3
• 极化性: 45.549446 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7