1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 630543
• 分子式: C18H13ClN2O4
• 平均质量: 356.75982
• 单一同位素质量: 356.05638459
• SMILES: c12c(noc2CCN(C(=O)C(=O)c2occc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H13ClN2O4/c19-12-5-3-11(4-6-12)16-13-10-21(8-7-14(13)25-20-16)18(23)17(22)15-2-1-9-24-15/h1-6,9H,7-8,10H2
• InChIKey: XGFACXHFXFLNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6484704
• LogD (pH = 7.4): 2.6484706
• Log P: 2.6484706
• 摩尔折射率: 91.1833 cm^3
• 极化性: 35.36925 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3