N-[1-(4-methanesulfonylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 723593
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)C2(COC)CCC2)C)cc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23NO4S/c1-12(13-5-7-14(8-6-13)22(3,19)20)17-15(18)16(11-21-2)9-4-10-16/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
• InChIKey: BKHJFUOCAKPMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{1-[4-(methylsulfonyl)phenyl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.753148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3174789
• LogD (pH = 7.4): 1.3174789
• Log P: 1.317479
• 摩尔折射率: 85.4247 cm^3
• 极化性: 34.06981 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.17
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6