methyl 3-{[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 606240
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H25N3O5/c1-27-19(25)16-3-2-4-17(11-16)21-20(26)23-8-7-22(18(13-23)5-9-24)12-15-6-10-28-14-15/h2-4,6,10-11,14,18,24H,5,7-9,12-13H2,1H3,(H,21,26)
• InChIKey: JZNMVUZAQSFMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonylamino]benzoate
• 别名: methyl 3-({[4-(3-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.989125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3994357
• LogD (pH = 7.4): 1.414374
• Log P: 1.4697027
• 摩尔折射率: 105.4204 cm^3
• 极化性: 39.73136 Å^3
• 极化表面积: 95.25 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: 2
• Log P: 1.31
• LOG S: -3.14
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 7