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

• ChemBase编号: 760995
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)C)ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C13H18N2O2S/c1-4-10-7-11(17-14-10)13(16)15(3)8-12-9(2)5-6-18-12/h5-6,11H,4,7-8H2,1-3H3
• InChIKey: GDKOOGYYOUESTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374204
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6014302
• LogD (pH = 7.4): 2.613566
• Log P: 2.6137228
• 摩尔折射率: 71.2552 cm^3
• 极化性: 27.397297 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.18
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4