5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 217382
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCN(CC1)c1ccccc1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C23H26N2O5/c1-23(2)14-19(27)22-18(26)12-17(13-20(22)30-23)29-15-21(28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,26H,8-11,14-15H2,1-2H3
• InChIKey: WRBLKZLWSZZXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3H-1-benzopyran-4-one

登记号

• PubChem SID: 164273292
• PubChem CID: 8016735

理论计算性质

• Acid pKa: 9.876397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0504487
• LogD (pH = 7.4): 3.0526295
• Log P: 3.0541115
• 摩尔折射率: 112.8142 cm^3
• 极化性: 43.103134 Å^3
• 极化表面积: 79.31 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