5-(methoxymethyl)-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide

• ChemBase编号: 343533
• 分子式: C14H16N2O4S2
• 平均质量: 340.41784
• 单一同位素质量: 340.055149
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2sc(cc2)COC)cc1)N
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N2O4S2/c1-20-9-11-4-7-13(21-11)14(17)16-8-10-2-5-12(6-3-10)22(15,18)19/h2-7H,8-9H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: AAYBMMJTIMDNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(4-sulfamoylphenyl)methyl]thiophene-2-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.21715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2991562
• LogD (pH = 7.4): 1.2985779
• Log P: 1.2991636
• 摩尔折射率: 85.0447 cm^3
• 极化性: 33.00437 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: 0.63
• LOG S: -2.22
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6