methyl 3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate

• ChemBase编号: 227418
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: c1(C(c2c(=O)[nH]c3c(c2)cc2c(c3)OCO2)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)c1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H17N3O6/c1-8-16(18(24)21-20-8)10(5-15(22)25-2)11-3-9-4-13-14(27-7-26-13)6-12(9)19-17(11)23/h3-4,6,10H,5,7H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: XMKAZBVZIMZZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate
• IUPAC传统名: methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-{6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate

登记号

• PubChem SID: 164283328
• PubChem CID: 71754546

理论计算性质

• Acid pKa: -7.9978995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3049717
• LogD (pH = 7.4): -2.299565
• Log P: -3.0183902
• 摩尔折射率: 106.4019 cm^3
• 极化性: 35.616375 Å^3
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds