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

• ChemBase编号: 461951
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(=O)N(CC2)CC)cc1)C(=O)O
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-2-21-10-9-20(12-18(21)22)11-14-3-5-15(6-4-14)25-13-16-7-8-17(26-16)19(23)24/h3-8H,2,9-13H2,1H3,(H,23,24)
• InChIKey: KHTRQCKQCZILCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1119554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2104199
• LogD (pH = 7.4): -1.9486835
• Log P: -1.1611743
• 摩尔折射率: 95.6809 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7