2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 492562
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1c(onc1C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H21N3O4/c1-12-16(13(2)26-21-12)10-19(24)23-8-7-18-17(11-23)20(22-27-18)14-5-4-6-15(9-14)25-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: KYABFPSBUCFTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 1.6424439
• LogD (pH = 7.4): 1.642491
• Log P: 1.6424916
• 摩尔折射率: 100.7439 cm^3
• 极化性: 38.57496 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.4
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 3