2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(thiophen-3-yl)ethyl]acetamide

• ChemBase编号: 216292
• 分子式: C24H27NO5S
• 平均质量: 441.53988
• 单一同位素质量: 441.16099397
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1cscc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCc1cscc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H27NO5S/c1-4-16-11-21(27)29-23-17-5-8-24(2,3)30-18(17)12-19(22(16)23)28-13-20(26)25-9-6-15-7-10-31-14-15/h7,10-12,14H,4-6,8-9,13H2,1-3H3,(H,25,26)
• InChIKey: KIBVTURISLYVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(thiophen-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[2-(thiophen-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272202
• PubChem CID: 16406686

理论计算性质

• Acid pKa: 14.783912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0818825
• LogD (pH = 7.4): 4.081882
• Log P: 4.0818825
• 摩尔折射率: 119.6025 cm^3
• 极化性: 45.981304 Å^3
• 极化表面积: 73.86 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

• 分类: Derivatives & analogs of Natural Compounds