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

• ChemBase编号: 497921
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2(COC)CCC2)cc1)N
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H20N2O4S/c1-20-10-14(7-2-8-14)13(17)16-9-11-3-5-12(6-4-11)21(15,18)19/h3-6H,2,7-10H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: HXPABRPTGAGUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(4-sulfamoylphenyl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(4-sulfamoylphenyl)methyl]cyclobutane-1-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.217248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6666187
• LogD (pH = 7.4): 0.6660406
• Log P: 0.66662616
• 摩尔折射率: 79.1602 cm^3
• 极化性: 31.554384 Å^3
• 极化表面积: 98.49 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: 2
• Log P: -0.57
• LOG S: -2.3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6