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

• ChemBase编号: 627389
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: c1(nc(on1)CN(C(c1nc(cs1)C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4OS/c1-16-15-29-23(24-16)17(2)27(3)14-20-25-22(26-28-20)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15,17,21H,14H2,1-3H3
• InChIKey: LKXOICXKSLYJDH-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-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(4-methyl-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): 4.887716
• LogD (pH = 7.4): 5.1020083
• Log P: 5.1055555
• 摩尔折射率: 116.793 cm^3
• 极化性: 44.39067 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.69
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7