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

• ChemBase编号: 345524
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(OC)ccc2)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H20N2O4/c1-12-9-16(13(2)25-12)20(23)22-8-7-18-17(11-22)19(21-26-18)14-5-4-6-15(10-14)24-3/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: FZHDGDQNYIRPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,5-dimethyl-3-furoyl)-3-(3-methoxyphenyl)-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): 2.5062172
• LogD (pH = 7.4): 2.5062175
• Log P: 2.5062175
• 摩尔折射率: 98.3221 cm^3
• 极化性: 37.402122 Å^3
• 极化表面积: 68.71 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: 3.13
• LOG S: -3.7
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 2