2-[(naphthalen-1-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 627668
• 分子式: C19H18N2O4S2
• 平均质量: 402.48722
• 单一同位素质量: 402.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C19H18N2O4S2/c22-18(23)17-15-8-9-20-11-16(15)26-19(17)27(24,25)21-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,20-21H,8-11H2,(H,22,23)
• InChIKey: UQFCWEDRWXVRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(naphthalen-1-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(naphthalen-1-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1-naphthylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.839441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38065907
• LogD (pH = 7.4): 0.27972123
• Log P: 0.37996066
• 摩尔折射率: 104.039 cm^3
• 极化性: 41.80571 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 2.37
• LOG S: -4.16
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4