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

• ChemBase编号: 413751
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc(on1)CN(Cc1nocc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C21H20N4O2/c1-25(14-18-12-13-26-23-18)15-19-22-21(24-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,20H,14-15H2,1H3
• InChIKey: JCTONKGDOABMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.174832
• LogD (pH = 7.4): 4.2510247
• Log P: 4.252088
• 摩尔折射率: 104.092 cm^3
• 极化性: 38.997692 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.99
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7