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

• ChemBase编号: 214393
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NC1CC1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC1CC1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H25NO5/c1-4-12-9-18(24)26-20-14-7-8-21(2,3)27-15(14)10-16(19(12)20)25-11-17(23)22-13-5-6-13/h9-10,13H,4-8,11H2,1-3H3,(H,22,23)
• InChIKey: ZYUDDSCUGFXAKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270303
• PubChem CID: 4869942

理论计算性质

• Acid pKa: 14.666986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7538705
• LogD (pH = 7.4): 2.7538705
• Log P: 2.7538705
• 摩尔折射率: 100.3403 cm^3
• 极化性: 38.848682 Å^3
• 极化表面积: 73.86 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