N,N-dimethyl-2-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}benzamide

• ChemBase编号: 478117
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)N(C)C)cccc1)c1c(ccs1)C
• Canonical SMILES: CN(C(=O)c1ccccc1OCc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-9-10-25-17(12)18-20-15(13(2)24-18)11-23-16-8-6-5-7-14(16)19(22)21(3)4/h5-10H,11H2,1-4H3
• InChIKey: PYIGXVHIGITINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3763037
• LogD (pH = 7.4): 3.3763044
• Log P: 3.3763044
• 摩尔折射率: 108.3752 cm^3
• 极化性: 37.41396 Å^3
• 极化表面积: 55.57 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: 3.03
• LOG S: -4.39
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5