4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 366796
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(CN(CC1)C/C=C/c1cc(c(cc1)O)OC)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(c(c2)OC)O)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C22H30N2O4/c1-17-5-7-20(28-17)16-24-12-11-23(15-19(24)9-13-25)10-3-4-18-6-8-21(26)22(14-18)27-2/h3-8,14,19,25-26H,9-13,15-16H2,1-2H3/b4-3+
• InChIKey: KHIONHKZXZNJOE-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-((1E)-3-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-1-propen-1-yl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.996233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10321919
• LogD (pH = 7.4): 1.655015
• Log P: 2.324347
• 摩尔折射率: 112.3946 cm^3
• 极化性: 42.862198 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: 3.28
• LOG S: -2.27
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7