N-[4-chloro-3-({[2-(2-oxopyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 398074
• 分子式: C16H21ClN4O4
• 平均质量: 368.81534
• 单一同位素质量: 368.12513285
• SMILES: N1(C(=O)CCC1)CCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCN1CCCC1=O)Cl
• InChI: InChI=1S/C16H21ClN4O4/c1-25-10-14(22)19-11-4-5-12(17)13(9-11)20-16(24)18-6-8-21-7-2-3-15(21)23/h4-5,9H,2-3,6-8,10H2,1H3,(H,19,22)(H2,18,20,24)
• InChIKey: USWGHLMDDSYCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[2-(2-oxopyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[2-(2-oxopyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[2-(2-oxopyrrolidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.972103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24126187
• LogD (pH = 7.4): 0.24125099
• Log P: 0.24126203
• 摩尔折射率: 95.8012 cm^3
• 极化性: 35.45871 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: 0.94
• LOG S: -2.69
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7