3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 218055
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(c3ncccc3)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27N3O4/c1-16-15-32-24-18(3)25-21(14-20(16)24)17(2)19(26(31)33-25)7-8-23(30)29-12-10-28(11-13-29)22-6-4-5-9-27-22/h4-6,9,14-15H,7-8,10-13H2,1-3H3
• InChIKey: YOLQITULJBJVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164273965
• PubChem CID: 16408037

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1215618
• LogD (pH = 7.4): 3.9466646
• Log P: 3.988601
• 摩尔折射率: 126.2994 cm^3
• 极化性: 48.64908 Å^3
• 极化表面积: 75.88 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