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

• ChemBase编号: 218187
• 分子式: C21H27N3O6
• 平均质量: 417.45558
• 单一同位素质量: 417.1899856
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)N(CCO)C)C(C)C
• Canonical SMILES: OCCN(C(=O)[C@H](C(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C21H27N3O6/c1-5-24-10-14(19(26)13-8-16-17(9-15(13)24)30-11-29-16)20(27)22-18(12(2)3)21(28)23(4)6-7-25/h8-10,12,18,25H,5-7,11H2,1-4H3,(H,22,27)/t18-/m0/s1
• InChIKey: YXQSMONCIKCNFF-SFHVURJKSA-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-hydroxyethyl)-N,3-dimethylbutanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-hydroxyethyl)-N,3-dimethylbutanamide

登记号

• PubChem SID: 164274097
• PubChem CID: 16408165

理论计算性质

• Acid pKa: 11.993305
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.65442896
• LogD (pH = 7.4): 0.65442073
• Log P: 0.65443057
• 摩尔折射率: 110.0442 cm^3
• 极化性: 41.914696 Å^3
• 极化表面积: 108.41 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

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds