3-(4-chlorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 626968
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(c(cc1)OC)F)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H16ClFN2O3/c1-26-18-7-4-13(10-16(18)22)20(25)24-9-8-17-15(11-24)19(23-27-17)12-2-5-14(21)6-3-12/h2-7,10H,8-9,11H2,1H3
• InChIKey: YHFHIQBLLNEDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7135956
• LogD (pH = 7.4): 3.7135959
• Log P: 3.7135959
• 摩尔折射率: 100.5305 cm^3
• 极化性: 38.556225 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2