3-[(2-fluorophenyl)formamido]-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 701992
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(c(cnc1)CNC(=O)CCNC(=O)c1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O2/c1-13(2)11-23-12-20-9-14(23)10-22-17(24)7-8-21-18(25)15-5-3-4-6-16(15)19/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: DWAYOTBGTHOFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}propanamide
• 别名: 2-fluoro-N-(3-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.241469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84069186
• LogD (pH = 7.4): 1.2834455
• Log P: 1.3159771
• 摩尔折射率: 93.8382 cm^3
• 极化性: 35.132587 Å^3
• 极化表面积: 76.02 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: 1.41
• LOG S: -2.93
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8