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

• ChemBase编号: 219373
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H22N2O5/c1-11-13(3)27-17-9-18-16(8-15(11)17)12(2)14(21(26)28-18)4-5-20(25)23-7-6-22-19(24)10-23/h8-9H,4-7,10H2,1-3H3,(H,22,24)
• InChIKey: TYIJKPDOVLPRLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275283
• PubChem CID: 16409278

理论计算性质

• Acid pKa: 13.609479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2829075
• LogD (pH = 7.4): 1.2829075
• Log P: 1.2829077
• 摩尔折射率: 102.5372 cm^3
• 极化性: 40.03646 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