2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 217027
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3c2cccc3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C25H24N4O5/c1-2-29-13-18(24(31)17-9-21-22(10-20(17)29)34-14-33-21)25(32)28-12-23(30)26-8-7-15-11-27-19-6-4-3-5-16(15)19/h3-6,9-11,13,27H,2,7-8,12,14H2,1H3,(H,26,30)(H,28,32)
• InChIKey: QQCIZMZNYRXPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272937
• PubChem CID: 16407167

理论计算性质

• Acid pKa: 12.3179455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7764931
• LogD (pH = 7.4): 1.7764888
• Log P: 1.7764934
• 摩尔折射率: 125.8198 cm^3
• 极化性: 48.642223 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 7
• 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