3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 218134
• 分子式: C27H28N4O6
• 平均质量: 504.53442
• 单一同位素质量: 504.20088464
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCNC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C27H28N4O6/c1-3-31-14-20(26(33)19-11-23-24(12-22(19)31)37-15-36-23)27(34)29-9-7-25(32)28-8-6-16-13-30-21-10-17(35-2)4-5-18(16)21/h4-5,10-14,30H,3,6-9,15H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: HMRPDFITXWJGLT-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-(6-methoxy-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-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164274044
• PubChem CID: 16408112

理论计算性质

• Acid pKa: 14.641704
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8558338
• LogD (pH = 7.4): 1.8558348
• Log P: 1.8558348
• 摩尔折射率: 136.9824 cm^3
• 极化性: 53.008923 Å^3
• 极化表面积: 121.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds