(2S)-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]propanamide

• ChemBase编号: 216818
• 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)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C26H26N4O5/c1-3-30-13-19(24(31)18-10-22-23(11-21(18)30)35-14-34-22)26(33)29-15(2)25(32)27-9-8-16-12-28-20-7-5-4-6-17(16)20/h4-7,10-13,15,28H,3,8-9,14H2,1-2H3,(H,27,32)(H,29,33)/t15-/m0/s1
• InChIKey: AVKPEOFSBAENDL-HNNXBMFYSA-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-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-({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: 164272728
• PubChem CID: 16407013

理论计算性质

• Acid pKa: 12.175309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.345257
• LogD (pH = 7.4): 2.345251
• Log P: 2.3452575
• 摩尔折射率: 130.3137 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: 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