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

• ChemBase编号: 417091
• 分子式: C18H20N2O4S2
• 平均质量: 392.4924
• 单一同位素质量: 392.08644913
• SMILES: c1(nc(c(o1)C)COc1ccc(N(S(=O)(=O)C)C)cc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccc(cc1)N(S(=O)(=O)C)C)c1sccc1C
• InChI: InChI=1S/C18H20N2O4S2/c1-12-9-10-25-17(12)18-19-16(13(2)24-18)11-23-15-7-5-14(6-8-15)20(3)26(4,21)22/h5-10H,11H2,1-4H3
• InChIKey: FMDREHZLCBVLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6751266
• LogD (pH = 7.4): 2.6751273
• Log P: 2.6751273
• 摩尔折射率: 111.0833 cm^3
• 极化性: 39.91115 Å^3
• 极化表面积: 72.64 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: 2.43
• LOG S: -4.14
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5