3-[(4-fluorophenyl)formamido]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 702417
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(n(cnc1)CCOC)CNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: COCCn1cncc1CNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c1-25-9-8-22-12-19-10-15(22)11-21-16(23)6-7-20-17(24)13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: INPSIFZTUFBXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44732156
• LogD (pH = 7.4): -0.006759608
• Log P: 0.024698384
• 摩尔折射率: 91.1375 cm^3
• 极化性: 34.034405 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.18
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9