2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 216397
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C23H27N3O4/c1-15(2)13-29-20-7-6-18-16(3)19(23(28)30-22(18)17(20)4)12-21(27)25-8-5-10-26-11-9-24-14-26/h6-7,9,11,14H,1,5,8,10,12-13H2,2-4H3,(H,25,27)
• InChIKey: YBXZSKDLVZBFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164272307
• PubChem CID: 8016076

理论计算性质

• Acid pKa: 14.693031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7837768
• LogD (pH = 7.4): 2.2479475
• Log P: 2.316613
• 摩尔折射率: 114.928 cm^3
• 极化性: 43.936123 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 9
• 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