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

• ChemBase编号: 537489
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)NC2CC2)cccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccccc1C(=O)NC1CC1)c1sccc1C
• InChI: InChI=1S/C20H20N2O3S/c1-12-9-10-26-18(12)20-22-16(13(2)25-20)11-24-17-6-4-3-5-15(17)19(23)21-14-7-8-14/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,21,23)
• InChIKey: UEOPAXJGMIIEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.234579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6181922
• LogD (pH = 7.4): 3.6181927
• Log P: 3.618193
• 摩尔折射率: 110.6897 cm^3
• 极化性: 38.52911 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.76
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6