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

• ChemBase编号: 218253
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)N(CCO)C)CC(C)C
• Canonical SMILES: OCCN(C(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)CC(C)C)C
• InChI: InChI=1S/C22H29N3O6/c1-5-25-11-15(20(27)14-9-18-19(10-17(14)25)31-12-30-18)21(28)23-16(8-13(2)3)22(29)24(4)6-7-26/h9-11,13,16,26H,5-8,12H2,1-4H3,(H,23,28)/t16-/m0/s1
• InChIKey: HYHGFAFIFHZITA-INIZCTEOSA-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,4-dimethylpentanamide
• 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,4-dimethylpentanamide

登记号

• PubChem SID: 164274163
• PubChem CID: 16408228

理论计算性质

• Acid pKa: 12.076015
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0210446
• LogD (pH = 7.4): 1.0210375
• Log P: 1.0210456
• 摩尔折射率: 114.7222 cm^3
• 极化性: 43.74541 Å^3
• 极化表面积: 108.41 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: Rare Derivatives of Natural Compounds