2-(2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 559080
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(CN(Cc2c(OCC(=O)N)cccc2)CC1)CCO)Cc1occc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1ccccc1OCC(=O)N
• InChI: InChI=1S/C20H27N3O4/c21-20(25)15-27-19-6-2-1-4-16(19)12-22-8-9-23(17(13-22)7-10-24)14-18-5-3-11-26-18/h1-6,11,17,24H,7-10,12-15H2,(H2,21,25)
• InChIKey: FAFNGZSTJMJFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.44297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7522562
• LogD (pH = 7.4): -0.029999278
• Log P: 0.48947614
• 摩尔折射率: 102.8522 cm^3
• 极化性: 40.03392 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 9