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

• ChemBase编号: 218458
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nccs1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)Nc1nccs1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H24N2O5S/c1-4-5-13-10-18(26)28-20-14-6-7-22(2,3)29-15(14)11-16(19(13)20)27-12-17(25)24-21-23-8-9-30-21/h8-11H,4-7,12H2,1-3H3,(H,23,24,25)
• InChIKey: ABVBLHCLATXAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164274368
• PubChem CID: 16408421

理论计算性质

• Acid pKa: 10.474794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0934806
• LogD (pH = 7.4): 4.0931387
• Log P: 4.093486
• 摩尔折射率: 113.9702 cm^3
• 极化性: 43.299686 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 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