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

• ChemBase编号: 672083
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(ocn1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C20H17ClN2O3/c21-16-8-6-14(7-9-16)17-12-23(10-11-25-17)20(24)18-19(26-13-22-18)15-4-2-1-3-5-15/h1-9,13,17H,10-12H2
• InChIKey: JCJNBGLQOFQICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(5-phenyl-1,3-oxazole-4-carbonyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(5-phenyl-1,3-oxazole-4-carbonyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-[(5-phenyl-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): 3.335991
• LogD (pH = 7.4): 3.335991
• Log P: 3.335991
• 摩尔折射率: 98.443 cm^3
• 极化性: 38.888702 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: 1.9
• LOG S: -3.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3