1-[4-(furan-2-yl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 641110
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(Nc1ccc(c2occc2)cc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-22-11-13-23(14-12-22)10-3-9-20-19(24)21-17-7-5-16(6-8-17)18-4-2-15-25-18/h2,4-8,15H,3,9-14H2,1H3,(H2,20,21,24)
• InChIKey: SKWIVJJEVVDSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1321859
• LogD (pH = 7.4): 0.62213564
• Log P: 1.7342826
• 摩尔折射率: 100.9561 cm^3
• 极化性: 39.382427 Å^3
• 极化表面积: 60.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 60.75 Å^2
• 可自由旋转的化学键: 6