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

• ChemBase编号: 827706
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c22-20(25)21(26)24-12-11-17-16(13-24)19(23-27-17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18H,11-13H2,(H2,22,25)
• InChIKey: RUQBSUSKWRQXBK-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]-2-oxoacetamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoacetamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.242918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0324218
• LogD (pH = 7.4): 2.0324228
• Log P: 2.0324223
• 摩尔折射率: 101.2114 cm^3
• 极化性: 38.149002 Å^3
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4