3-(cyclohex-1-en-1-yl)-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase编号: 397213
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(C2=CCCCC2)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)C1=CCCCC1
• InChI: InChI=1S/C16H19NO4S/c18-16(19)13-8-12(11-4-2-1-3-5-11)9-15(10-13)22(20,21)17-14-6-7-14/h4,8-10,14,17H,1-3,5-7H2,(H,18,19)
• InChIKey: OLNYGGBVGITCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-yl)-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC传统名: 3-(cyclohex-1-en-1-yl)-5-(cyclopropylsulfamoyl)benzoic acid
• 别名: 3-cyclohex-1-en-1-yl-5-[(cyclopropylamino)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6793988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95552754
• LogD (pH = 7.4): -0.54010963
• Log P: 2.774243
• 摩尔折射率: 84.6216 cm^3
• 极化性: 32.902294 Å^3
• 极化表面积: 83.47 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: 3.54
• LOG S: -4.57
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4