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

• ChemBase编号: 751958
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(nc(c(o1)C)COc1cc(N2CCOCC2)ccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1cccc(c1)N1CCOCC1)c1sccc1C
• InChI: InChI=1S/C20H22N2O3S/c1-14-6-11-26-19(14)20-21-18(15(2)25-20)13-24-17-5-3-4-16(12-17)22-7-9-23-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: RLEFCSBGVONXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9678516
• LogD (pH = 7.4): 3.9678552
• Log P: 3.9678555
• 摩尔折射率: 113.0065 cm^3
• 极化性: 39.36198 Å^3
• 极化表面积: 47.73 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5