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

• ChemBase编号: 218054
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CC1)c1ccccc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCN(CC1)c1ccccc1)c(=O)o2
• InChI: InChI=1S/C29H34N2O5/c1-19-21(10-11-25(32)31-16-14-30(15-17-31)20-8-6-5-7-9-20)28(33)35-27-22-12-13-29(2,3)36-23(22)18-24(34-4)26(19)27/h5-9,18H,10-17H2,1-4H3
• InChIKey: UBIUQUJMQLXRTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273964
• PubChem CID: 16408036

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2884684
• LogD (pH = 7.4): 4.29207
• Log P: 4.2921157
• 摩尔折射率: 139.1133 cm^3
• 极化性: 53.24549 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 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