3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 529682
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(C2=CCCCC2)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)C1=CCCCC1
• InChI: InChI=1S/C19H20N2O4S/c22-19(23)16-10-15(14-6-2-1-3-7-14)11-18(12-16)26(24,25)21-13-17-8-4-5-9-20-17/h4-6,8-12,21H,1-3,7,13H2,(H,22,23)
• InChIKey: RBUUYYZXOKGAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-cyclohex-1-en-1-yl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5441937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.084842
• LogD (pH = 7.4): -0.40804783
• Log P: 2.0862038
• 摩尔折射率: 99.3439 cm^3
• 极化性: 38.627132 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.57
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5