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

• ChemBase编号: 217770
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)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(c2C)OCC(=C)C)C
• InChI: InChI=1S/C27H38N4O5/c1-18(2)17-35-23-8-7-21-19(3)22(27(34)36-26(21)20(23)4)15-25(33)31-13-11-30(12-14-31)16-24(32)28-9-10-29(5)6/h7-8H,1,9-17H2,2-6H3,(H,28,32)
• InChIKey: GPGCUNPBWKZYNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273680
• PubChem CID: 16407766

理论计算性质

• Acid pKa: 14.6738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8964278
• LogD (pH = 7.4): 0.18775085
• Log P: 1.3338832
• 摩尔折射率: 139.8915 cm^3
• 极化性: 53.95563 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