2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 571700
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C21H30N2O4/c1-3-26-20-6-4-5-17(21(20)25)13-22-10-11-23(18(14-22)9-12-24)15-19-8-7-16(2)27-19/h4-8,18,24-25H,3,9-15H2,1-2H3
• InChIKey: DBFZKKQIMZIJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.255796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5429717
• LogD (pH = 7.4): 1.2192942
• Log P: 1.7741454
• 摩尔折射率: 106.8246 cm^3
• 极化性: 41.187878 Å^3
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.11
• LOG S: -1.71
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 6