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

• ChemBase编号: 428868
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCC2CN(C(=O)C2)CCOC)c1)F
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(c(c1)C(=O)NC)F
• InChI: InChI=1S/C17H23FN4O4/c1-19-16(24)13-8-12(3-4-14(13)18)21-17(25)20-9-11-7-15(23)22(10-11)5-6-26-2/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,19,24)(H2,20,21,25)
• InChIKey: BHNNZBFKUDQSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754264
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5963758
• LogD (pH = 7.4): -0.59637743
• Log P: -0.5963757
• 摩尔折射率: 94.9242 cm^3
• 极化性: 34.907215 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: -0.46
• LOG S: -2.79
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7