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

• ChemBase编号: 218569
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1occc1)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccco2)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C24H27N3O6/c1-4-27-12-17(22(28)16-10-19-20(11-18(16)27)33-13-32-19)23(29)26-21(14(2)3)24(30)25-8-7-15-6-5-9-31-15/h5-6,9-12,14,21H,4,7-8,13H2,1-3H3,(H,25,30)(H,26,29)/t21-/m0/s1
• InChIKey: PGORXSMSYVSFCC-NRFANRHFSA-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-(furan-2-yl)ethyl]-3-methylbutanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]-3-methylbutanamide

登记号

• PubChem SID: 164274479
• PubChem CID: 16408526

理论计算性质

• Acid pKa: 11.762838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9655343
• LogD (pH = 7.4): 1.9655193
• Log P: 1.965536
• 摩尔折射率: 120.7241 cm^3
• 极化性: 45.89346 Å^3
• 极化表面积: 110.11 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