N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide

• ChemBase编号: 789619
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(C(NC(=O)C)C(C)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: CC(=O)NC(C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-10(2)15(20-11(3)23)16(24)21-12-7-8-14(13(19)9-12)22-17(25)18(4,5)6/h7-10,15H,1-6H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: QOMOTUJCYRUHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide
• IUPAC传统名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide
• 别名: 2-(acetylamino)-N-{3-chloro-4-[(2,2-dimethylpropanoyl)amino]phenyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 11.629899
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2032235
• LogD (pH = 7.4): 3.203201
• Log P: 3.203224
• 摩尔折射率: 100.5842 cm^3
• 极化性: 37.945904 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6