4-fluoro-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}benzamide

• ChemBase编号: 317380
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1ccnc1c1sccc1C
• InChI: InChI=1S/C17H16FN3OS/c1-12-6-11-23-15(12)16-19-7-9-21(16)10-8-20-17(22)13-2-4-14(18)5-3-13/h2-7,9,11H,8,10H2,1H3,(H,20,22)
• InChIKey: URJQJNOKIXOWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}benzamide
• 别名: 4-fluoro-N-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.745457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1419895
• LogD (pH = 7.4): 3.4074316
• Log P: 3.4125307
• 摩尔折射率: 99.2227 cm^3
• 极化性: 33.61286 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5