2-chloro-4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 755071
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: c1(CN(C(=O)Nc2cc(c(C(=O)NC(C)C)cc2)Cl)C)c(onc1C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)NC(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-10(2)20-17(24)14-7-6-13(8-16(14)19)21-18(25)23(5)9-15-11(3)22-26-12(15)4/h6-8,10H,9H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: DADRJYDUBUZGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-chloro-4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N-isopropylbenzamide
• 别名: 2-chloro-4-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 12.582938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1964142
• LogD (pH = 7.4): 2.1964536
• Log P: 2.196457
• 摩尔折射率: 103.1342 cm^3
• 极化性: 37.60768 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.73
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5