N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 703028
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)C1OCCOC1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1COCCO1
• InChI: InChI=1S/C12H17NO3S/c1-9-3-6-17-11(9)7-13(2)12(14)10-8-15-4-5-16-10/h3,6,10H,4-5,7-8H2,1-2H3
• InChIKey: LURSSTWSERQWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.08782
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.387174
• LogD (pH = 7.4): 1.387174
• Log P: 1.387174
• 摩尔折射率: 66.0762 cm^3
• 极化性: 25.548063 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.87
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3