2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 216844
• 分子式: C21H22N2O5S
• 平均质量: 414.47478
• 单一同位素质量: 414.12494281
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nccs1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)Nc1nccs1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H22N2O5S/c1-4-12-9-17(25)27-19-13-5-6-21(2,3)28-14(13)10-15(18(12)19)26-11-16(24)23-20-22-7-8-29-20/h7-10H,4-6,11H2,1-3H3,(H,22,23,24)
• InChIKey: JZTLSUOHNUCUOT-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-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164272754
• PubChem CID: 8016384

理论计算性质

• Acid pKa: 10.474794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.648912
• LogD (pH = 7.4): 3.6485698
• Log P: 3.6489172
• 摩尔折射率: 109.3692 cm^3
• 极化性: 41.46784 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 5
• 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