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

• ChemBase编号: 341090
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(o2)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C19H17ClN2O3/c1-11-9-12(2)24-18(11)19(23)22-8-7-16-15(10-22)17(21-25-16)13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: XQGYEHFAQQFGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(3,5-dimethylfuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(3,5-dimethylfuran-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(3,5-dimethyl-2-furoyl)-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): 3.5017943
• LogD (pH = 7.4): 3.5017946
• Log P: 3.5017946
• 摩尔折射率: 96.4327 cm^3
• 极化性: 36.760834 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.92
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2