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

• ChemBase编号: 565086
• 分子式: C25H22N6O2
• 平均质量: 438.48118
• 单一同位素质量: 438.18042397
• SMILES: c1(nc(on1)CN(Cc1nc(no1)c1cnccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N6O2/c1-31(16-21-27-24(29-32-21)20-13-8-14-26-15-20)17-22-28-25(30-33-22)23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-15,23H,16-17H2,1H3
• InChIKey: BTGILBQLBQHVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.628739
• LogD (pH = 7.4): 4.741488
• Log P: 4.743112
• 摩尔折射率: 136.3695 cm^3
• 极化性: 47.511223 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.74
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8