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

• ChemBase编号: 410234
• 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)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c18-12-4-3-11(7-13(12)19)14-8-21(5-6-23-14)17(22)15-16(10-1-2-10)24-9-20-15/h3-4,7,9-10,14H,1-2,5-6,8H2
• InChIKey: PGEFSSVKQVJAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(3,4-dichlorophenyl)morpholine
• IUPAC传统名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(3,4-dichlorophenyl)morpholine
• 别名: 4-[(5-cyclopropyl-1,3-oxazol-4-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): 2.9961398
• LogD (pH = 7.4): 2.9961398
• Log P: 2.9961398
• 摩尔折射率: 90.5772 cm^3
• 极化性: 34.68313 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: 1.97
• LOG S: -3.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3