4-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 559130
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(CN(C(=O)c2oc(cc2)COC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H26N2O4/c1-20(2)14-21(19(23)18-10-9-15(26-18)13-24-3)11-12-22(20)16-7-5-6-8-17(16)25-4/h5-10H,11-14H2,1-4H3
• InChIKey: PADJCWCAQVJNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[5-(methoxymethyl)-2-furoyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.85

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4047456
• LogD (pH = 7.4): 2.40498
• Log P: 2.404983
• 摩尔折射率: 100.8341 cm^3
• 极化性: 37.992584 Å^3
• 极化表面积: 55.15 Å^2