N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 197338
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCC1=CCCCC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C25H25NO4/c27-24(26-14-13-18-7-3-1-4-8-18)17-29-20-11-12-21-22(19-9-5-2-6-10-19)16-25(28)30-23(21)15-20/h2,5-7,9-12,15-16H,1,3-4,8,13-14,17H2,(H,26,27)
• InChIKey: HTMLFEANMCEYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253248
• PubChem CID: 1750916

理论计算性质

• Acid pKa: 14.759652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0289226
• LogD (pH = 7.4): 4.0289226
• Log P: 4.0289226
• 摩尔折射率: 125.641 cm^3
• 极化性: 44.61156 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 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