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

• ChemBase编号: 710176
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc1CCN(C2)CC(=O)N(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25(2)21(27)16-26-14-13-20-19(15-26)23(24-28-20)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,22H,13-16H2,1-2H3
• InChIKey: KLBWNFCHAHRXFI-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-dimethylacetamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9773744
• LogD (pH = 7.4): 2.7435765
• Log P: 2.7712693
• 摩尔折射率: 111.0233 cm^3
• 极化性: 42.06913 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5