1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 651549
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c12c(noc1CCN(C2)C(=O)CCSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2S/c1-28-15-13-21(26)25-14-12-20-19(16-25)23(24-27-20)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3
• InChIKey: NZIKKVMMKLEETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 3-(diphenylmethyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9379137
• LogD (pH = 7.4): 3.9379141
• Log P: 3.9379141
• 摩尔折射率: 114.6755 cm^3
• 极化性: 43.678745 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.51
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5