2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-diethylacetamide

• ChemBase编号: 550637
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(noc1CCN(C2)CC(=O)N(CC)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C25H29N3O2/c1-3-28(4-2)23(29)18-27-16-15-22-21(17-27)25(26-30-22)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,24H,3-4,15-18H2,1-2H3
• InChIKey: ADNMXHKFELPMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-diethylacetamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5481079
• LogD (pH = 7.4): 3.4448855
• Log P: 3.4848852
• 摩尔折射率: 120.5205 cm^3
• 极化性: 45.75613 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7