5-methoxy-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridin-4-ol

• ChemBase编号: 705166
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(noc1CCN(C2)Cc1ncc(c(c1)O)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C20H21N3O4/c1-25-15-5-3-4-13(8-15)20-16-12-23(7-6-18(16)27-22-20)11-14-9-17(24)19(26-2)10-21-14/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,24)
• InChIKey: ZCSHMHMWYFTOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.413717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5504159
• LogD (pH = 7.4): 1.998754
• Log P: 2.0128167
• 摩尔折射率: 100.9452 cm^3
• 极化性: 39.677345 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.65
• LOG S: -0.32
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 5