2-(3,4-dichlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide

• ChemBase编号: 406112
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(NC(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Nc1c(C)noc1C
• InChI: InChI=1S/C16H17Cl2N3O3/c1-9-15(10(2)24-20-9)19-16(22)21-5-6-23-14(8-21)11-3-4-12(17)13(18)7-11/h3-4,7,14H,5-6,8H2,1-2H3,(H,19,22)
• InChIKey: IUNJMFBNXTXMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide
• IUPAC传统名: 2-(3,4-dichlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)morpholine-4-carboxamide
• 别名: 2-(3,4-dichlorophenyl)-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): 2.7940521
• LogD (pH = 7.4): 2.7938623
• Log P: 2.7940688
• 摩尔折射率: 93.5412 cm^3
• 极化性: 34.842743 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: 2.27
• LOG S: -3.84
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2