2-(methylamino)-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 632951
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc1CCN(C2)C(=O)CNC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-22-13-20(25)24-12-11-19-18(14-24)21(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,22H,11-14H2,1H3
• InChIKey: WFECJIRLQRMHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5496544
• LogD (pH = 7.4): 1.0020545
• Log P: 2.426022
• 摩尔折射率: 101.6461 cm^3
• 极化性: 41.3209 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: 2.28
• LOG S: -3.68
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4