4-(5-methoxyfuran-2-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 376509
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C19H22N2O5/c1-19(2)12-20(18(23)15-9-10-17(25-4)26-15)11-16(22)21(19)13-5-7-14(24-3)8-6-13/h5-10H,11-12H2,1-4H3
• InChIKey: JBDDZUOUUAUMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxyfuran-2-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(5-methoxyfuran-2-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(5-methoxy-2-furoyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.250671
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4074113
• LogD (pH = 7.4): 1.4074113
• Log P: 1.4074113
• 摩尔折射率: 94.0662 cm^3
• 极化性: 36.239758 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.72
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 2