2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 763026
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C17H20FN5O3/c1-21(15(24)9-13-16(25)23(3)17(26)22(13)2)7-6-14-19-11-5-4-10(18)8-12(11)20-14/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: ICNQDQHWZAXVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.880075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20194554
• LogD (pH = 7.4): 0.024187978
• Log P: 0.028105939
• 摩尔折射率: 90.7503 cm^3
• 极化性: 35.68854 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.72
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5