N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 824746
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(NC(=O)C)ccc1F)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C17H23FN4O4/c1-11(23)20-13-3-4-14(18)15(8-13)21-17(25)19-9-12-7-16(24)22(10-12)5-6-26-2/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,20,23)(H2,19,21,25)
• InChIKey: HWQQUZHIHWTGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-(4-fluoro-3-{[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.410624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43298227
• LogD (pH = 7.4): -0.433022
• Log P: -0.43298173
• 摩尔折射率: 95.8121 cm^3
• 极化性: 35.099537 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.24
• LOG S: -3.39
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7