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

• ChemBase编号: 575794
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc1CCN(C2)CCC(=O)NCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-24-22(27)13-15-26-14-12-21-20(16-26)23(25-28-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,24,27)
• InChIKey: UOJXJHJJBMRXLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5017578
• LogD (pH = 7.4): 2.2753181
• Log P: 3.1792147
• 摩尔折射率: 111.4921 cm^3
• 极化性: 44.933823 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6