1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 427992
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc1CCN(C2)C(=O)CNC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CNCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-23-14-20(26)25-13-12-19-18(15-25)22(24-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21,23H,12-15H2,1H3
• InChIKey: IPYRITKHEMVESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58745533
• LogD (pH = 7.4): 0.96425354
• Log P: 2.3882213
• 摩尔折射率: 105.7286 cm^3
• 极化性: 40.3031 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5