1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 711816
• 分子式: C16H16Cl2N2O4
• 平均质量: 371.21524
• 单一同位素质量: 370.04871236
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1onc(c1)O
• InChI: InChI=1S/C16H16Cl2N2O4/c17-12-3-1-10(7-13(12)18)14-9-20(5-6-23-14)16(22)4-2-11-8-15(21)19-24-11/h1,3,7-8,14H,2,4-6,9H2,(H,19,21)
• InChIKey: QOWZBBYMCNVZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7640593
• LogD (pH = 7.4): 1.5535374
• Log P: 2.8893325
• 摩尔折射率: 90.317 cm^3
• 极化性: 34.501144 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4