N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 453623
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC)C
• Canonical SMILES: CCN(C(=O)C(n1ccnc1C(C)C)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H26FN5O/c1-5-25(20(27)14(4)26-11-9-22-19(26)13(2)3)10-8-18-23-16-7-6-15(21)12-17(16)24-18/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,23,24)
• InChIKey: IWJBAFDXFCNAGU-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-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.882208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7718801
• LogD (pH = 7.4): 2.816088
• Log P: 2.9526162
• 摩尔折射率: 102.2602 cm^3
• 极化性: 40.246323 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.59
• LOG S: -4.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7