({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 770589
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c1(oc(cc1)CNCc1ncc(nc1)C)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)CNCc1cnc(cn1)C
• InChI: InChI=1S/C17H16ClN3OS/c1-12-8-21-14(10-20-12)9-19-11-15-4-7-17(22-15)23-16-5-2-13(18)3-6-16/h2-8,10,19H,9,11H2,1H3
• InChIKey: FYNFQFTWVZMKHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0720718
• LogD (pH = 7.4): 2.9390097
• Log P: 2.9758968
• 摩尔折射率: 92.8072 cm^3
• 极化性: 36.470795 Å^3
• 极化表面积: 50.95 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: 1
• Log P: 3.0
• LOG S: -3.27
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6