N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 503428
• 分子式: C12H16ClNO2S
• 平均质量: 273.77894
• 单一同位素质量: 273.05902744
• SMILES: C1(C(=O)NCc2sc(cc2)Cl)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H16ClNO2S/c1-16-8-12(5-2-6-12)11(15)14-7-9-3-4-10(13)17-9/h3-4H,2,5-8H2,1H3,(H,14,15)
• InChIKey: ISYNFESDOUPNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.276703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7435174
• LogD (pH = 7.4): 2.7435174
• Log P: 2.7435174
• 摩尔折射率: 67.8569 cm^3
• 极化性: 26.872742 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5