N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 223361
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC1=CCCCC1
• InChI: InChI=1S/C23H25NO4/c1-14-13-27-20-12-21-18(10-17(14)20)15(2)19(23(26)28-21)11-22(25)24-9-8-16-6-4-3-5-7-16/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,24,25)
• InChIKey: JAWMZBDMGLDWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164279271
• PubChem CID: 49652166

理论计算性质

• Acid pKa: 14.777948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7672286
• LogD (pH = 7.4): 3.7672286
• Log P: 3.7672286
• 摩尔折射率: 108.3283 cm^3
• 极化性: 42.33197 Å^3
• 极化表面积: 68.54 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