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

• ChemBase编号: 372205
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(nc(on1)CN(Cc1ncccc1)CC1OCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C27H28N4O2/c1-3-10-21(11-4-1)26(22-12-5-2-6-13-22)27-29-25(33-30-27)20-31(19-24-15-9-17-32-24)18-23-14-7-8-16-28-23/h1-8,10-14,16,24,26H,9,15,17-20H2
• InChIKey: AUXCMMQDWNFCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7266374
• LogD (pH = 7.4): 4.869668
• Log P: 4.871832
• 摩尔折射率: 128.7478 cm^3
• 极化性: 49.453453 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.89
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9