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

• ChemBase编号: 558079
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1ncccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H19N3O3S/c1-25-15-6-4-5-14(11-15)20-16-12-23(10-8-17(16)26-22-20)19(24)13-27-18-7-2-3-9-21-18/h2-7,9,11H,8,10,12-13H2,1H3
• InChIKey: NNCUJGDWLHYTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 3-(3-methoxyphenyl)-5-[(2-pyridinylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.738104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4780705
• LogD (pH = 7.4): 2.4808822
• Log P: 2.4809182
• 摩尔折射率: 105.4008 cm^3
• 极化性: 41.218864 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4