2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219725
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H26N2O4/c1-13-15(3)27-19-12-20-18(11-17(13)19)14(2)16(22(26)28-20)5-6-21(25)24-9-7-23(4)8-10-24/h11-12H,5-10H2,1-4H3
• InChIKey: ISMJTZWSTCNDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164275635
• PubChem CID: 16409617

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84183
• LogD (pH = 7.4): 2.2440152
• Log P: 2.4068356
• 摩尔折射率: 107.7528 cm^3
• 极化性: 42.178314 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 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