3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 601463
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: c1(n(ccn1)C)CN(C(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C16H20FN3OS/c1-19-9-8-18-15(19)11-20(2)16(21)7-10-22-12-13-3-5-14(17)6-4-13/h3-6,8-9H,7,10-12H2,1-2H3
• InChIKey: CGQIBTZNVSSKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5925832
• LogD (pH = 7.4): 2.1237686
• Log P: 2.1414497
• 摩尔折射率: 88.0098 cm^3
• 极化性: 33.481663 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7