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

• ChemBase编号: 217085
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]c3c2cccc3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C26H26N4O5/c1-2-30-14-19(25(32)18-11-22-23(12-21(18)30)35-15-34-22)26(33)28-10-8-24(31)27-9-7-16-13-29-20-6-4-3-5-17(16)20/h3-6,11-14,29H,2,7-10,15H2,1H3,(H,27,31)(H,28,33)
• InChIKey: TWTFZKQFGYSJFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272995
• PubChem CID: 16407214

理论计算性质

• Acid pKa: 14.708436
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.013505
• LogD (pH = 7.4): 2.0135062
• Log P: 2.0135062
• 摩尔折射率: 130.5192 cm^3
• 极化性: 50.48125 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 8
• 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