3-(2,5-dioxoimidazolidin-4-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]propanamide

• ChemBase编号: 622051
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H18FN5O3/c17-9-3-4-10-12(8-9)20-13(19-10)2-1-7-18-14(23)6-5-11-15(24)22-16(25)21-11/h3-4,8,11H,1-2,5-7H2,(H,18,23)(H,19,20)(H2,21,22,24,25)
• InChIKey: NJUROXCVYFCTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63428
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.30673125
• LogD (pH = 7.4): -0.07225066
• Log P: -0.06559985
• 摩尔折射率: 85.5702 cm^3
• 极化性: 33.8601 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7