(2S)-2-({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]-N-methylpropanamide

• ChemBase编号: 217413
• 分子式: C28H30N4O6
• 平均质量: 518.561
• 单一同位素质量: 518.2165347
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)N(CCc1c2c([nH]c1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCN(C(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C)C
• InChI: InChI=1S/C28H30N4O6/c1-5-32-14-21(26(33)20-11-24-25(12-23(20)32)38-15-37-24)27(34)30-16(2)28(35)31(3)9-8-17-13-29-22-10-18(36-4)6-7-19(17)22/h6-7,10-14,16,29H,5,8-9,15H2,1-4H3,(H,30,34)/t16-/m0/s1
• InChIKey: VCHLHQYDNRTDAP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({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]-N-methylpropanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-N-methylpropanamide

登记号

• PubChem SID: 164273323
• PubChem CID: 16407453

理论计算性质

• Acid pKa: 12.125553
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.411262
• LogD (pH = 7.4): 2.4112551
• Log P: 2.4112625
• 摩尔折射率: 141.6736 cm^3
• 极化性: 54.84694 Å^3
• 极化表面积: 113.2 Å^2
• 可自由旋转的化学键: 8
• 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