1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

• ChemBase编号: 696117
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1ccc(SCc2occc2)cc1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-3-5-18(19-21-11-12-24(19)2)23-20(25)22-15-7-9-17(10-8-15)27-14-16-6-4-13-26-16/h4,6-13,18H,3,5,14H2,1-2H3,(H2,22,23,25)
• InChIKey: WQJJWLYUYFXDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methylimidazol-2-yl)butyl]urea
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-N'-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.520029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.183607
• LogD (pH = 7.4): 3.6779954
• Log P: 3.6930392
• 摩尔折射率: 109.87 cm^3
• 极化性: 41.378105 Å^3
• 极化表面积: 72.09 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.52
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 8