N-(2-methoxyethyl)-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 334254
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C(=O)(Cc1onc(c1)C)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1onc(c1)C)Cc1sccc1C
• InChI: InChI=1S/C15H20N2O3S/c1-11-4-7-21-14(11)10-17(5-6-19-3)15(18)9-13-8-12(2)16-20-13/h4,7-8H,5-6,9-10H2,1-3H3
• InChIKey: FARRTSSMEVSSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-(2-methoxyethyl)-2-(3-methylisoxazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7711159
• LogD (pH = 7.4): 1.7711207
• Log P: 1.7711207
• 摩尔折射率: 82.4794 cm^3
• 极化性: 31.07918 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.79
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7