5-(2,3-dimethoxybenzoyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 478214
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(noc2CCN(C(=O)c2c(c(OC)ccc2)OC)C1)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-18-10-6-9-15(20(18)26-2)21(24)23-12-11-17-16(13-23)19(22-27-17)14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3
• InChIKey: GFBZCXXOAMNKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8091779
• LogD (pH = 7.4): 2.809178
• Log P: 2.809178
• 摩尔折射率: 101.9725 cm^3
• 极化性: 39.515705 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4