2-(4-chlorophenyl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)morpholine

• ChemBase编号: 615346
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN2O3/c18-13-5-3-11(4-6-13)14-9-20(7-8-22-14)17(21)15-16(12-1-2-12)23-10-19-15/h3-6,10,12,14H,1-2,7-9H2
• InChIKey: XBXHTPOQBSEZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.392095
• LogD (pH = 7.4): 2.392095
• Log P: 2.392095
• 摩尔折射率: 85.7724 cm^3
• 极化性: 32.72117 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3