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

• ChemBase编号: 848740
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc2CCN(C1)C(C(=O)N)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-14(21(22)25)24-12-11-19-18(13-24)20(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H2,22,25)
• InChIKey: MLPIBVXARBAQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.729089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7369896
• LogD (pH = 7.4): 2.8568335
• Log P: 2.9304821
• 摩尔折射率: 101.6413 cm^3
• 极化性: 41.24047 Å^3
• 极化表面积: 72.36 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: 2.38
• LOG S: -3.77
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4