N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 330147
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc1CCN(C2)CC(=O)NC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-22-20(25)14-24-12-11-19-18(13-24)21(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,25)
• InChIKey: DKMSFYJXLQIBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.335265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.460903
• LogD (pH = 7.4): 2.522552
• Log P: 2.585394
• 摩尔折射率: 102.0441 cm^3
• 极化性: 41.24047 Å^3
• 极化表面积: 58.37 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: 2.72
• LOG S: -4.06
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4