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

• ChemBase编号: 673961
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1cn(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4/c1-22-6-4-13(10-22)8-19(24)23-7-5-16-15(11-23)20(21-27-16)14-2-3-17-18(9-14)26-12-25-17/h2-4,6,9-10H,5,7-8,11-12H2,1H3
• InChIKey: FOXJABFHFUTQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-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): 2.0314794
• LogD (pH = 7.4): 2.0314796
• Log P: 2.0314796
• 摩尔折射率: 98.5199 cm^3
• 极化性: 38.474403 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.38
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3