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

• ChemBase编号: 329483
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc1CCN(C2)CCNC(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17(27)24-13-15-26-14-12-21-20(16-26)23(25-28-21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3,(H,24,27)
• InChIKey: SJYHTRXMCJHFPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4177197
• LogD (pH = 7.4): 2.5897775
• Log P: 2.6747391
• 摩尔折射率: 110.7167 cm^3
• 极化性: 42.069134 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6