3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219382
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H32N2O5/c1-6-25-9-11-26(12-10-25)20(27)13-17-15(2)21-19(29-5)14-18-16(22(21)30-23(17)28)7-8-24(3,4)31-18/h14H,6-13H2,1-5H3
• InChIKey: CJXPWFFDORIGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275292
• PubChem CID: 16409285

理论计算性质

• Acid pKa: 14.637112
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45177877
• LogD (pH = 7.4): 2.0292358
• Log P: 2.313235
• 摩尔折射率: 118.7624 cm^3
• 极化性: 45.8887 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 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