3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 353967
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)NCCC(=O)NCCc2nc[nH]c2)c(F)cccc1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C15H17FN4O2/c16-13-4-2-1-3-12(13)15(22)19-8-6-14(21)18-7-5-11-9-17-10-20-11/h1-4,9-10H,5-8H2,(H,17,20)(H,18,21)(H,19,22)
• InChIKey: RQSUTUTTYRJAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 别名: 2-fluoro-N-(3-{[2-(1H-imidazol-4-yl)ethyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.865167
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.54261875
• LogD (pH = 7.4): 0.1944539
• Log P: 0.24648133
• 摩尔折射率: 79.497 cm^3
• 极化性: 29.722298 Å^3
• 极化表面积: 86.88 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: 3
• Log P: -0.1
• LOG S: -2.64
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7