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

• ChemBase编号: 220066
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CCCCCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CCCCCC1)c(=O)o2
• InChI: InChI=1S/C25H33NO5/c1-15-18(13-21(27)26-16-9-7-5-6-8-10-16)24(28)30-23-17-11-12-25(2,3)31-19(17)14-20(29-4)22(15)23/h14,16H,5-13H2,1-4H3,(H,26,27)
• InChIKey: CWNVITXWOXFMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275976
• PubChem CID: 17571921

理论计算性质

• Acid pKa: 14.621501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1294703
• LogD (pH = 7.4): 4.1294703
• Log P: 4.129471
• 摩尔折射率: 118.6822 cm^3
• 极化性: 46.198315 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