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

• ChemBase编号: 217777
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ncccn1
• Canonical SMILES: O=C(Nc1ncccn1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H21N3O5/c1-12-9-17(26)28-19-13-5-6-21(2,3)29-14(13)10-15(18(12)19)27-11-16(25)24-20-22-7-4-8-23-20/h4,7-10H,5-6,11H2,1-3H3,(H,22,23,24,25)
• InChIKey: AJDHLGYJCASWAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273687
• PubChem CID: 16407773

理论计算性质

• Acid pKa: 11.664597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6165738
• LogD (pH = 7.4): 2.6165588
• Log P: 2.6165814
• 摩尔折射率: 106.6968 cm^3
• 极化性: 40.037556 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 4
• 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