2-(4-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide

• ChemBase编号: 757237
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(NC(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(onc1C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C16H18ClN3O3/c1-10-15(11(2)23-19-10)18-16(21)20-7-8-22-14(9-20)12-3-5-13(17)6-4-12/h3-6,14H,7-9H2,1-2H3,(H,18,21)
• InChIKey: QIQDYGLYCAAXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide
• 别名: 2-(4-chlorophenyl)-N-(3,5-dimethylisoxazol-4-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.701003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1900074
• LogD (pH = 7.4): 2.1898177
• Log P: 2.1900241
• 摩尔折射率: 88.7364 cm^3
• 极化性: 32.877678 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.19
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2