3-[(2-fluorophenyl)formamido]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide

• ChemBase编号: 425204
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(=O)[nH]2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H17FN4O3/c19-13-4-2-1-3-12(13)17(25)20-8-7-16(24)21-10-11-5-6-14-15(9-11)23-18(26)22-14/h1-6,9H,7-8,10H2,(H,20,25)(H,21,24)(H2,22,23,26)
• InChIKey: WKTMLEFAESRTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-oxo-3-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.591366
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.2186302
• LogD (pH = 7.4): 1.2186277
• Log P: 1.2186303
• 摩尔折射率: 96.3018 cm^3
• 极化性: 34.511692 Å^3
• 极化表面积: 99.33 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: 3
• 质子供体: 4
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6