6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]hexanamide

• ChemBase编号: 217854
• 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)NCCCCCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCn1cc(C(=O)NCCCCCC(=O)NCCc2ccc(cc2)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C27H31N3O6/c1-2-30-16-21(26(33)20-14-23-24(15-22(20)30)36-17-35-23)27(34)29-12-5-3-4-6-25(32)28-13-11-18-7-9-19(31)10-8-18/h7-10,14-16,31H,2-6,11-13,17H2,1H3,(H,28,32)(H,29,34)
• InChIKey: MPUXJZGNLGTLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
• IUPAC传统名: 6-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]hexanamide

登记号

• PubChem SID: 164273764
• PubChem CID: 16407845

理论计算性质

• Acid pKa: 9.504585
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7889316
• LogD (pH = 7.4): 2.7855968
• Log P: 2.7889774
• 摩尔折射率: 135.3706 cm^3
• 极化性: 51.438286 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 11
• 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