3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 832779
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(C(=O)N(CC2(CO)CCC2)C)c(NC(=O)C)ccs1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1sccc1NC(=O)C)C
• InChI: InChI=1S/C14H20N2O3S/c1-10(18)15-11-4-7-20-12(11)13(19)16(2)8-14(9-17)5-3-6-14/h4,7,17H,3,5-6,8-9H2,1-2H3,(H,15,18)
• InChIKey: KIGGUFUWGPXDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.076301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3942055
• LogD (pH = 7.4): 1.3941969
• Log P: 1.3942056
• 摩尔折射率: 79.3985 cm^3
• 极化性: 29.563425 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.03
• LOG S: -2.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5