N-[2-(dimethylamino)ethyl]-2-[4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-1-yl]acetamide

• ChemBase编号: 218633
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCN(CC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C26H36N4O5/c1-18(2)17-34-20-6-7-21-19(3)22(26(33)35-23(21)14-20)15-25(32)30-12-10-29(11-13-30)16-24(31)27-8-9-28(4)5/h6-7,14H,1,8-13,15-17H2,2-5H3,(H,27,31)
• InChIKey: PXSHXWZAZALILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperazin-1-yl]acetamide

登记号

• PubChem SID: 164274543
• PubChem CID: 16408586

理论计算性质

• Acid pKa: 14.6749325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4098492
• LogD (pH = 7.4): -0.32567054
• Log P: 0.8204618
• 摩尔折射率: 134.8503 cm^3
• 极化性: 52.190907 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 10
• 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