N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 596882
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(noc(c1)CCC)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: CCCc1onc(c1)C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-5-6-12-10-15(22-25-12)16(23)20-11-7-8-14(13(19)9-11)21-17(24)18(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: ASOXESHNKOCGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{3-chloro-4-[(2,2-dimethylpropanoyl)amino]phenyl}-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.508373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.623466
• LogD (pH = 7.4): 4.623149
• Log P: 4.6234703
• 摩尔折射率: 100.3064 cm^3
• 极化性: 36.71503 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6