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

• ChemBase编号: 380709
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: N(C(=O)C1OCCOC1)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1COCCO1)Cc1sccc1C)C
• InChI: InChI=1S/C15H23NO3S/c1-11(2)8-16(9-14-12(3)4-7-20-14)15(17)13-10-18-5-6-19-13/h4,7,11,13H,5-6,8-10H2,1-3H3
• InChIKey: XHXCLHJAOMQUDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.059597
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.631477
• LogD (pH = 7.4): 2.631477
• Log P: 2.631477
• 摩尔折射率: 79.8204 cm^3
• 极化性: 31.043972 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5