methyl 3-(4-{3-methyl-2,6-dioxo-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinolin-8-yl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 509111
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1cn(nc1)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)C1CC(=O)Nc2c1cc1oc(=O)n(c1c2)C
• InChI: InChI=1S/C18H18N4O5/c1-21-14-7-13-12(5-15(14)27-18(21)25)11(6-16(23)20-13)10-8-19-22(9-10)4-3-17(24)26-2/h5,7-9,11H,3-4,6H2,1-2H3,(H,20,23)
• InChIKey: PDTKMAQUIQBBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{3-methyl-2,6-dioxo-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinolin-8-yl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{3-methyl-2,6-dioxo-5H,7H,8H-[1,3]oxazolo[5,4-g]quinolin-8-yl}pyrazol-1-yl)propanoate
• 别名: methyl 3-[4-(3-methyl-2,6-dioxo-2,3,5,6,7,8-hexahydro[1,3]oxazolo[5,4-g]quinolin-8-yl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 13.700137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44855556
• LogD (pH = 7.4): 0.4486377
• Log P: 0.44863895
• 摩尔折射率: 106.6081 cm^3
• 极化性: 35.786106 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.12
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5