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

• ChemBase编号: 218107
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H30N2O4/c1-16(2)15-33-25-11-10-21-18(4)23(28(32)34-27(21)19(25)5)13-26(31)30-17(3)12-20-14-29-24-9-7-6-8-22(20)24/h6-11,14,17,29H,1,12-13,15H2,2-5H3,(H,30,31)
• InChIKey: ZFWIFCPJMMRPKX-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-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164274017
• PubChem CID: 16408085

理论计算性质

• Acid pKa: 14.729075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8781977
• LogD (pH = 7.4): 4.8781977
• Log P: 4.8781977
• 摩尔折射率: 132.995 cm^3
• 极化性: 52.331573 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 8
• 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