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

• ChemBase编号: 661012
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CNC1=O)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C16H18FN5O3/c1-2-21(15(24)9-22-14(23)8-18-16(22)25)6-5-13-19-11-4-3-10(17)7-12(11)20-13/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,25)(H,19,20)
• InChIKey: FJKVITNPEOOGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7156105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.517781
• LogD (pH = 7.4): -0.2916557
• Log P: -0.2877312
• 摩尔折射率: 86.1575 cm^3
• 极化性: 33.860027 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.22
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6