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

• ChemBase编号: 822448
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(nc(on1)CN(C(c1nccs1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4OS/c1-16(22-23-13-14-28-22)26(2)15-19-24-21(25-27-19)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,20H,15H2,1-2H3
• InChIKey: XBGCFQHRKOFUHB-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7636285
• LogD (pH = 7.4): 4.902732
• Log P: 4.9048276
• 摩尔折射率: 112.2015 cm^3
• 极化性: 42.633137 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.84
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7