2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 771221
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C16H18FN5O3/c1-20(8-13-18-10-5-4-9(17)6-11(10)19-13)14(23)7-12-15(24)22(3)16(25)21(12)2/h4-6,12H,7-8H2,1-3H3,(H,18,19)
• InChIKey: QUKVHLZKWVJWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.068932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35869738
• LogD (pH = 7.4): -0.2112701
• Log P: -0.2089068
• 摩尔折射率: 86.0509 cm^3
• 极化性: 33.859547 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.44
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4