3-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 218051
• 分子式: C25H34N2O6
• 平均质量: 458.54726
• 单一同位素质量: 458.24168682
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CC1)CCO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H34N2O6/c1-16-17(5-6-21(29)27-11-9-26(10-12-27)13-14-28)24(30)32-23-18-7-8-25(2,3)33-19(18)15-20(31-4)22(16)23/h15,28H,5-14H2,1-4H3
• InChIKey: NPUVXAYPKBBGMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273961
• PubChem CID: 16408033

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31488848
• LogD (pH = 7.4): 1.5959504
• Log P: 1.7108938
• 摩尔折射率: 124.9071 cm^3
• 极化性: 48.36653 Å^3
• 极化表面积: 88.54 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