ethyl 4-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 204684
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C19H24N2O4/c1-4-24-19(23)21-7-5-20(6-8-21)12-15-11-18(22)25-17-10-14(3)13(2)9-16(15)17/h9-11H,4-8,12H2,1-3H3
• InChIKey: XFDFQYVXZXVAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164260594
• PubChem CID: 1769403

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0110085
• LogD (pH = 7.4): 2.5727706
• Log P: 2.5876853
• 摩尔折射率: 96.108 cm^3
• 极化性: 36.667133 Å^3
• 极化表面积: 59.08 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