1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 419145
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(=O)N(c2ccc(CN3CC(N(Cc4oc(cc4)C)CC3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C22H30N4O3/c1-17-2-7-21(29-17)16-25-12-11-24(15-20(25)8-13-27)14-18-3-5-19(6-4-18)26-10-9-23-22(26)28/h2-7,20,27H,8-16H2,1H3,(H,23,28)
• InChIKey: UUPVGMSORHVROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-[4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.420719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.457
• LogD (pH = 7.4): 0.3058
• Log P: 0.99605006
• 摩尔折射率: 113.2152 cm^3
• 极化性: 43.35195 Å^3
• 极化表面积: 72.19 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.51
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 7