2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide

• ChemBase编号: 559180
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CC(OCC2)(C)C)cc1)N
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H22N2O4S/c1-15(2)9-12(7-8-21-15)14(18)17-10-11-3-5-13(6-4-11)22(16,19)20/h3-6,12H,7-10H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: PPDZFRHRSUGVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[(4-sulfamoylphenyl)methyl]oxane-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64204156
• LogD (pH = 7.4): 0.6414635
• Log P: 0.64204913
• 摩尔折射率: 83.9408 cm^3
• 极化性: 33.386303 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4