4-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazin-2-one

• ChemBase编号: 223959
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(=O)NCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H24N2O5/c1-11-14(4)28-20-13(3)21-17(9-16(11)20)12(2)15(22(27)29-21)5-6-19(26)24-8-7-23-18(25)10-24/h9H,5-8,10H2,1-4H3,(H,23,25)
• InChIKey: VJGIQYQBWUAWSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279869
• PubChem CID: 49652618

理论计算性质

• Acid pKa: 13.627273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7963289
• LogD (pH = 7.4): 1.7963289
• Log P: 1.7963291
• 摩尔折射率: 107.5784 cm^3
• 极化性: 41.799473 Å^3
• 极化表面积: 88.85 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