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

• ChemBase编号: 563745
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(on1)CN(CC1OCCCC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C23H27N3O2/c1-26(16-20-14-8-9-15-27-20)17-21-24-23(25-28-21)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20,22H,8-9,14-17H2,1H3
• InChIKey: ZYTQLAOCCVNNGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6434147
• LogD (pH = 7.4): 4.5944695
• Log P: 4.640887
• 摩尔折射率: 111.4153 cm^3
• 极化性: 42.59937 Å^3
• 极化表面积: 51.39 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: 3.71
• LOG S: -3.8
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7