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

• ChemBase编号: 763107
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(N(CC2)C)CC)cc1)C(=O)O
• Canonical SMILES: CCC1CN(CCN1C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-3-16-13-22(11-10-21(16)2)12-15-4-6-17(7-5-15)25-14-18-8-9-19(26-18)20(23)24/h4-9,16H,3,10-14H2,1-2H3,(H,23,24)
• InChIKey: MVBPZJQDMOFBBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8139038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17161764
• LogD (pH = 7.4): 0.1627132
• Log P: 0.173511
• 摩尔折射率: 100.194 cm^3
• 极化性: 38.690655 Å^3
• 极化表面积: 66.15 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: 1.93
• LOG S: -3.46
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7