4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperazin-2-one

• ChemBase编号: 219956
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H26N2O5/c1-13-15(4-5-20(26)24-9-8-23-19(25)12-24)21(27)28-18-11-17-14(10-16(13)18)6-7-22(2,3)29-17/h10-11H,4-9,12H2,1-3H3,(H,23,25)
• InChIKey: IAMXUDBLVSUNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 4-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperazin-2-one

登记号

• PubChem SID: 164275866
• PubChem CID: 17571822

理论计算性质

• Acid pKa: 13.689038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.434739
• LogD (pH = 7.4): 1.434739
• Log P: 1.4347392
• 摩尔折射率: 106.936 cm^3
• 极化性: 41.232872 Å^3
• 极化表面积: 84.94 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