1-(methoxymethyl)-N-[2-(4-sulfamoylphenyl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 636467
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1(COC)CCC1)N
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H22N2O4S/c1-21-11-15(8-2-9-15)14(18)17-10-7-12-3-5-13(6-4-12)22(16,19)20/h3-6H,2,7-11H2,1H3,(H,17,18)(H2,16,19,20)
• InChIKey: XVYYHIAPZRSGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(4-sulfamoylphenyl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(4-sulfamoylphenyl)ethyl]cyclobutane-1-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.223805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95527995
• LogD (pH = 7.4): 0.95471054
• Log P: 0.95528734
• 摩尔折射率: 83.9152 cm^3
• 极化性: 33.388256 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.73
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7