2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 774273
• 分子式: C17H23FN4OS
• 平均质量: 350.4541232
• 单一同位素质量: 350.1576606
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCSCc1[nH]cnc1C)C
• InChI: InChI=1S/C17H23FN4OS/c1-12-15(21-11-20-12)10-24-9-8-19-17(23)16(22(2)3)13-6-4-5-7-14(13)18/h4-7,11,16H,8-10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: DSZMHUJLABNNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.927018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2344955
• LogD (pH = 7.4): 1.2757993
• Log P: 1.3540757
• 摩尔折射率: 96.7314 cm^3
• 极化性: 36.85014 Å^3
• 极化表面积: 61.02 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: 1.29
• LOG S: -2.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8