1-[3-(furan-2-yl)phenyl]-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

• ChemBase编号: 571069
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C2(CNC(=O)Nc3cc(c4occc4)ccc3)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H30N4O2/c1-25-11-13-26(14-12-25)22(9-2-3-10-22)17-23-21(27)24-19-7-4-6-18(16-19)20-8-5-15-28-20/h4-8,15-16H,2-3,9-14,17H2,1H3,(H2,23,24,27)
• InChIKey: NGJOBGZOLFVFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)phenyl]-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-[3-(furan-2-yl)phenyl]-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• 别名: N-[3-(2-furyl)phenyl]-N'-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.328089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08417227
• LogD (pH = 7.4): 1.8377935
• Log P: 2.9527934
• 摩尔折射率: 112.3935 cm^3
• 极化性: 44.182884 Å^3
• 极化表面积: 60.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 60.75 Å^2
• 可自由旋转的化学键: 5