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

• ChemBase编号: 217183
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCCc1ccc(cc1)O)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C27H31N3O6/c1-4-16(3)24(27(34)28-11-10-17-6-8-18(31)9-7-17)29-26(33)20-14-30(5-2)21-13-23-22(35-15-36-23)12-19(21)25(20)32/h6-9,12-14,16,24,31H,4-5,10-11,15H2,1-3H3,(H,28,34)(H,29,33)/t16?,24-/m0/s1
• InChIKey: DGOHQDPXUVXKBO-ODOSRFNGSA-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-(4-hydroxyphenyl)ethyl]-3-methylpentanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]-3-methylpentanamide

登记号

• PubChem SID: 164273093
• PubChem CID: 16407291

理论计算性质

• Acid pKa: 9.503197
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.2749498
• LogD (pH = 7.4): 3.271604
• Log P: 3.2749941
• 摩尔折射率: 134.8047 cm^3
• 极化性: 51.438282 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 9
• 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