4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}benzoyl)morpholine

• ChemBase编号: 724259
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c1(nc(c(o1)C)COc1ccc(C(=O)N2CCOCC2)cc1)c1c(ccs1)C
• Canonical SMILES: O=C(c1ccc(cc1)OCc1nc(oc1C)c1sccc1C)N1CCOCC1
• InChI: InChI=1S/C21H22N2O4S/c1-14-7-12-28-19(14)20-22-18(15(2)27-20)13-26-17-5-3-16(4-6-17)21(24)23-8-10-25-11-9-23/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: YYBBRRXNMRDMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}benzoyl)morpholine
• IUPAC传统名: 4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}benzoyl)morpholine
• 别名: 4-(4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methoxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.157803
• LogD (pH = 7.4): 3.157804
• Log P: 3.157804
• 摩尔折射率: 117.4497 cm^3
• 极化性: 41.07666 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.45
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5