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

• ChemBase编号: 726059
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(noc2CCN(C(=O)C(CN2CCCC2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C(CN1CCCC1)C
• InChI: InChI=1S/C21H25N3O4/c1-14(11-23-7-2-3-8-23)21(25)24-9-6-17-16(12-24)20(22-28-17)15-4-5-18-19(10-15)27-13-26-18/h4-5,10,14H,2-3,6-9,11-13H2,1H3
• InChIKey: ODFVABDVZUIFDL-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-methyl-3-(pyrrolidin-1-yl)propan-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-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4410372
• LogD (pH = 7.4): -0.25011957
• Log P: 1.9708747
• 摩尔折射率: 104.3864 cm^3
• 极化性: 41.257637 Å^3
• 极化表面积: 68.04 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: 2.14
• LOG S: -3.82
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4