2-(3,4-dichlorophenyl)-4-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]morpholine

• ChemBase编号: 818182
• 分子式: C17H18Cl2N2O3
• 平均质量: 369.24242
• 单一同位素质量: 368.06944781
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O3/c1-10(2)16-15(20-9-24-16)17(22)21-5-6-23-14(8-21)11-3-4-12(18)13(19)7-11/h3-4,7,9-10,14H,5-6,8H2,1-2H3
• InChIKey: ZULFPYJWQROUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(5-isopropyl-1,3-oxazole-4-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(5-isopropyl-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): 3.4598656
• LogD (pH = 7.4): 3.4598656
• Log P: 3.4598656
• 摩尔折射率: 92.3794 cm^3
• 极化性: 35.392353 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: 2.26
• LOG S: -3.82
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3