4-methyl-9-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase编号: 646117
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: N1(c2cc3c(C(c4cn(nc4)CC=C)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1cc1OCC(=O)N(c1c2)C
• InChI: InChI=1S/C18H18N4O3/c1-3-4-22-9-11(8-19-22)12-6-17(23)20-14-7-15-16(5-13(12)14)25-10-18(24)21(15)2/h3,5,7-9,12H,1,4,6,10H2,2H3,(H,20,23)
• InChIKey: RFVDRGFGJBJIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 4-methyl-9-[1-(prop-2-en-1-yl)pyrazol-4-yl]-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(1-allyl-1H-pyrazol-4-yl)-4-methyl-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.964175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74190885
• LogD (pH = 7.4): 0.7419849
• Log P: 0.741986
• 摩尔折射率: 104.7786 cm^3
• 极化性: 34.69542 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3