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

• ChemBase编号: 219636
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(=O)NCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H22N2O5/c1-11-10-27-19-13(3)20-16(8-15(11)19)12(2)14(21(26)28-20)4-5-18(25)23-7-6-22-17(24)9-23/h8,10H,4-7,9H2,1-3H3,(H,22,24)
• InChIKey: WFOIRKPFVWQMSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275546
• PubChem CID: 16409529

理论计算性质

• Acid pKa: 13.626914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5967675
• LogD (pH = 7.4): 1.5967675
• Log P: 1.5967678
• 摩尔折射率: 102.4287 cm^3
• 极化性: 40.039066 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