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

• ChemBase编号: 562941
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-16(23(27)24-2)26-14-13-20-19(15-26)22(25-28-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,21H,13-15H2,1-2H3,(H,24,27)
• InChIKey: UELSVZITLAQFEO-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-methylpropanamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-methylpropanamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.996996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3005614
• LogD (pH = 7.4): 3.0870116
• Log P: 3.1163573
• 摩尔折射率: 110.6205 cm^3
• 极化性: 42.06913 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: 3.38
• LOG S: -4.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5