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

• ChemBase编号: 414436
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc(on1)CN(C(c1nocc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-16(19-13-14-27-24-19)26(2)15-20-23-22(25-28-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,21H,15H2,1-2H3
• InChIKey: WKTCJLPEJAKMSP-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.648938
• LogD (pH = 7.4): 4.7747197
• Log P: 4.7765837
• 摩尔折射率: 108.5859 cm^3
• 极化性: 40.838642 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: 2.66
• LOG S: -3.36
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7