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

• ChemBase编号: 643365
• 分子式: C14H14FN5O3
• 平均质量: 319.2910632
• 单一同位素质量: 319.10806755
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2)F)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C14H14FN5O3/c15-7-1-2-8-10(5-7)18-11(17-8)6-16-12(21)4-3-9-13(22)20-14(23)19-9/h1-2,5,9H,3-4,6H2,(H,16,21)(H,17,18)(H2,19,20,22,23)/t9-/m0/s1
• InChIKey: IBWJAMNXVMMYIF-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630261
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.71954584
• LogD (pH = 7.4): -0.5956886
• Log P: -0.5912738
• 摩尔折射率: 76.1158 cm^3
• 极化性: 30.207546 Å^3
• 极化表面积: 115.98 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: 4
• Log P: -0.82
• LOG S: -2.14
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5