N-(2-methoxyethyl)-5-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 762302
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCOC)ncoc1C
• Canonical SMILES: COCCN(C(=O)c1ncoc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H18N2O3S/c1-10-4-5-12(20-10)8-16(6-7-18-3)14(17)13-11(2)19-9-15-13/h4-5,9H,6-8H2,1-3H3
• InChIKey: ATIMOYOTPZTPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-[(5-methyl-2-thienyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.034781
• LogD (pH = 7.4): 2.034781
• Log P: 2.034781
• 摩尔折射率: 78.0192 cm^3
• 极化性: 29.056875 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 0.74
• LOG S: -1.98
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6