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

• ChemBase编号: 543958
• 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(O)ccc2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H20N2O4/c1-13-16(7-4-8-18(13)24)21(25)23-10-9-19-17(12-23)20(22-27-19)14-5-3-6-15(11-14)26-2/h3-8,11,24H,9-10,12H2,1-2H3
• InChIKey: HNYCTJFVBJZZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylphenol
• 别名: 3-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.276375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.176633
• LogD (pH = 7.4): 3.171005
• Log P: 3.1767054
• 摩尔折射率: 102.5314 cm^3
• 极化性: 39.366074 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.66
• LOG S: -2.69
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3