({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 713586
• 分子式: C16H16ClN3OS
• 平均质量: 333.83574
• 单一同位素质量: 333.07026083
• SMILES: c1(oc(cc1)CNCCc1nc[nH]c1)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)CNCCc1nc[nH]c1
• InChI: InChI=1S/C16H16ClN3OS/c17-12-1-4-15(5-2-12)22-16-6-3-14(21-16)10-18-8-7-13-9-19-11-20-13/h1-6,9,11,18H,7-8,10H2,(H,19,20)
• InChIKey: SRCBECDCADEZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 14.453777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.24191219
• LogD (pH = 7.4): 2.4163904
• Log P: 3.3984141
• 摩尔折射率: 90.1837 cm^3
• 极化性: 35.08214 Å^3
• 极化表面积: 53.85 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.61
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 7