3-[2-({[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 320296
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(CCC(=O)NC)cccc1)C1CC1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H26N4O3/c1-20-17(24)9-6-14-4-2-3-5-16(14)22-19(26)21-11-13-10-18(25)23(12-13)15-7-8-15/h2-5,13,15H,6-12H2,1H3,(H,20,24)(H2,21,22,26)
• InChIKey: DFGBZSDTTZOPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.1981963
• LogD (pH = 7.4): 0.19819589
• Log P: 0.19819643
• 摩尔折射率: 99.5279 cm^3
• 极化性: 37.58511 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.89
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7