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

• ChemBase编号: 218175
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]cn2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C21H23N5O5/c1-2-26-10-15(20(28)14-7-17-18(8-16(14)26)31-12-30-17)21(29)24-6-4-19(27)23-5-3-13-9-22-11-25-13/h7-11H,2-6,12H2,1H3,(H,22,25)(H,23,27)(H,24,29)
• InChIKey: JTMLUQHQACGLLU-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-(1H-imidazol-4-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-(1H-imidazol-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164274085
• PubChem CID: 16408153

理论计算性质

• Acid pKa: 13.084032
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9630036
• LogD (pH = 7.4): -0.2259294
• Log P: -0.17390247
• 摩尔折射率: 111.8097 cm^3
• 极化性: 42.1844 Å^3
• 极化表面积: 125.65 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