5-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 704342
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C1(=O)C(N(Cc2ccc(OCc3oc(C(=O)O)cc3)cc2)CCN1C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-3-17-19(23)21(2)10-11-22(17)12-14-4-6-15(7-5-14)26-13-16-8-9-18(27-16)20(24)25/h4-9,17H,3,10-13H2,1-2H3,(H,24,25)
• InChIKey: QEJRHDUPHCQILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1122625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5432709
• LogD (pH = 7.4): -1.0546235
• Log P: -0.532149
• 摩尔折射率: 99.9502 cm^3
• 极化性: 38.406185 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7