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

• ChemBase编号: 633120
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C1(=O)C(N(Cc2ccc(OCc3oc(C(=O)O)cc3)cc2)CCN1C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-13-18(22)20(2)9-10-21(13)11-14-3-5-15(6-4-14)25-12-16-7-8-17(26-16)19(23)24/h3-8,13H,9-12H2,1-2H3,(H,23,24)
• InChIKey: USPQKQWGDISADG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1121547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.038561
• LogD (pH = 7.4): -1.6738044
• Log P: -1.0134004
• 摩尔折射率: 95.4262 cm^3
• 极化性: 36.572536 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6