N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 222050
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC1C2C=CC(C2)C1
• Canonical SMILES: Cc1c(CC(=O)NCC2CC3CC2C=C3)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C21H23NO4/c1-11-16-5-6-18(23)12(2)20(16)26-21(25)17(11)9-19(24)22-10-15-8-13-3-4-14(15)7-13/h3-6,13-15,23H,7-10H2,1-2H3,(H,22,24)
• InChIKey: BUBBOUMWDGPJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164277960
• PubChem CID: 42648949

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6464906
• LogD (pH = 7.4): 2.5855544
• Log P: 2.6473265
• 摩尔折射率: 99.7507 cm^3
• 极化性: 37.839497 Å^3
• 极化表面积: 75.63 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