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

• ChemBase编号: 217902
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1occc1
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)NCCc2ccco2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C22H23N3O6/c1-2-25-12-16(21(27)15-10-18-19(11-17(15)25)31-13-30-18)22(28)24-8-6-20(26)23-7-5-14-4-3-9-29-14/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,24,28)
• InChIKey: FZBWFBZZJGMJOL-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-(furan-2-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-(furan-2-yl)ethyl]propanamide

登记号

• PubChem SID: 164273812
• PubChem CID: 16407891

理论计算性质

• Acid pKa: 14.294424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7462882
• LogD (pH = 7.4): 0.74628925
• Log P: 0.7462893
• 摩尔折射率: 111.934 cm^3
• 极化性: 42.231384 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