3-methyl-8-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione

• ChemBase编号: 521668
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1nc(ncc1)C(C)C)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1ccnc(n1)C(C)C)oc(=O)n3C
• InChI: InChI=1S/C18H18N4O3/c1-9(2)17-19-5-4-12(21-17)11-7-16(23)20-13-8-14-15(6-10(11)13)25-18(24)22(14)3/h4-6,8-9,11H,7H2,1-3H3,(H,20,23)
• InChIKey: WYHDKVAHEBULJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• IUPAC传统名: 8-(2-isopropylpyrimidin-4-yl)-3-methyl-5H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• 别名: 8-(2-isopropylpyrimidin-4-yl)-3-methyl-7,8-dihydro[1,3]oxazolo[5,4-g]quinoline-2,6(3H,5H)-dione

理论计算性质

JChem

• Acid pKa: 13.684032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0466683
• LogD (pH = 7.4): 2.0467825
• Log P: 2.0467844
• 摩尔折射率: 92.2438 cm^3
• 极化性: 34.422436 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.32
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 2