N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 659329
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c(=O)[nH]1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H16FN5O2/c1-2-21(14(22)12-8-17-15(23)20-12)6-5-13-18-10-4-3-9(16)7-11(10)19-13/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)(H2,17,20,23)
• InChIKey: PVRXUGDNXWNJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.12278
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.49043718
• LogD (pH = 7.4): 0.709147
• Log P: 0.72058123
• 摩尔折射率: 81.78 cm^3
• 极化性: 31.658699 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5