3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]propanamide

• ChemBase编号: 219724
• 分子式: C27H37N3O6
• 平均质量: 499.59918
• 单一同位素质量: 499.26823592
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)N1CCN(CC1)C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N(CC(=O)N1CCN(CC1)C)C)c(=O)o2
• InChI: InChI=1S/C27H37N3O6/c1-17-18(7-8-22(31)29(5)16-23(32)30-13-11-28(4)12-14-30)26(33)35-25-19-9-10-27(2,3)36-20(19)15-21(34-6)24(17)25/h15H,7-14,16H2,1-6H3
• InChIKey: SDMCFRSOBUEFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]propanamide

登记号

• PubChem SID: 164275634
• PubChem CID: 16409616

理论计算性质

• Acid pKa: 19.465351
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0062926086
• LogD (pH = 7.4): 1.3689501
• Log P: 1.5193886
• 摩尔折射率: 136.315 cm^3
• 极化性: 52.643223 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6
• 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