2-chloro-5-acetamido-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 619966
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(C(C)C)CC1CCC(=O)N1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-10(2)21(9-13-5-7-16(23)20-13)17(24)14-8-12(19-11(3)22)4-6-15(14)18/h4,6,8,10,13H,5,7,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: KWNFTYHQHMTGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

理论计算性质

JChem

• 极化性: 35.199547 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.198968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.195009
• LogD (pH = 7.4): 1.1950085
• Log P: 1.1950091
• 摩尔折射率: 93.7241 cm^3

Provided by Chembridge

• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.89