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

• ChemBase编号: 778272
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(no1)C1CC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)c1onc(c1)C1CC1
• InChI: InChI=1S/C17H16Cl2N2O3/c18-12-4-3-11(7-13(12)19)16-9-21(5-6-23-16)17(22)15-8-14(20-24-15)10-1-2-10/h3-4,7-8,10,16H,1-2,5-6,9H2
• InChIKey: YRFXQTFQTHIPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2407796
• LogD (pH = 7.4): 3.2407804
• Log P: 3.2407804
• 摩尔折射率: 91.2069 cm^3
• 极化性: 34.68395 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: 1.73
• LOG S: -3.35
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3