N,N-dimethyl-5-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 319745
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c2CN(C(=O)Cn3c(=O)c4c(cc3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-22(2)20(27)18-15-11-23(10-8-16(15)28-21-18)17(25)12-24-9-7-13-5-3-4-6-14(13)19(24)26/h3-7,9H,8,10-12H2,1-2H3
• InChIKey: CALIVUKEAXTQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.24187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17034805
• LogD (pH = 7.4): 0.17034805
• Log P: 0.17034805
• 摩尔折射率: 103.8846 cm^3
• 极化性: 37.806187 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.66
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3