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

• ChemBase编号: 790705
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2)C)OC)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C22H22N2O4/c1-14-7-8-17(20(11-14)27-3)22(25)24-10-9-19-18(13-24)21(23-28-19)15-5-4-6-16(12-15)26-2/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: QBMHABUFWIDBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylbenzoyl)-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2-methoxy-4-methylbenzoyl)-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2-methoxy-4-methylbenzoyl)-3-(3-methoxyphenyl)-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): 3.3225992
• LogD (pH = 7.4): 3.3225994
• Log P: 3.3225994
• 摩尔折射率: 107.0137 cm^3
• 极化性: 41.279373 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: 2.29
• LOG S: -3.92
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4