N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 547394
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(noc(c1)C(C)C)C(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1noc(c1)C(C)C)Cl)CC
• InChI: InChI=1S/C18H22ClN3O3/c1-5-22(6-2)18(24)12-7-8-13(19)14(9-12)20-17(23)15-10-16(11(3)4)25-21-15/h7-11H,5-6H2,1-4H3,(H,20,23)
• InChIKey: YOFBIDSNFWGGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.330522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.518175
• LogD (pH = 7.4): 3.513423
• Log P: 3.518236
• 摩尔折射率: 99.9806 cm^3
• 极化性: 36.518867 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6