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

• ChemBase编号: 577583
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc1CCN(C2)CCC(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-20(25)11-13-24-12-10-19-18(14-24)21(23-26-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,22,25)
• InChIKey: FGLGUMJWVVIKNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.791663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.079739295
• LogD (pH = 7.4): 1.6937909
• Log P: 2.5987306
• 摩尔折射率: 101.8468 cm^3
• 极化性: 41.240475 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5