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

• ChemBase编号: 529489
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-2-16-20-11-13-23(16)12-3-9-21-17(24)8-10-22-18(25)14-4-6-15(19)7-5-14/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: KFSMWMWBDUISGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5080385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11800818
• LogD (pH = 7.4): 0.9144558
• Log P: 1.1124809
• 摩尔折射率: 93.6259 cm^3
• 极化性: 35.135715 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9