N-cyclopropyl-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220083
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CC1)c(=O)o2
• InChI: InChI=1S/C21H25NO5/c1-11-14(9-17(23)22-12-5-6-12)20(24)26-19-13-7-8-21(2,3)27-15(13)10-16(25-4)18(11)19/h10,12H,5-9H2,1-4H3,(H,22,23)
• InChIKey: NQGVMTFYBKYQIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275993
• PubChem CID: 17571936

理论计算性质

• Acid pKa: 14.52412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3511958
• LogD (pH = 7.4): 2.3511958
• Log P: 2.3511958
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.848984 Å^3
• 极化表面积: 73.86 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