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

• ChemBase编号: 755419
• 分子式: C18H23NO5S
• 平均质量: 365.44392
• 单一同位素质量: 365.12969384
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(C2=CCCCC2)c1)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C1=CCCCC1
• InChI: InChI=1S/C18H23NO5S/c20-18(21)15-9-14(13-5-2-1-3-6-13)10-17(11-15)25(22,23)19-12-16-7-4-8-24-16/h5,9-11,16,19H,1-4,6-8,12H2,(H,20,21)
• InChIKey: NJKSDPKTGPPKAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.679455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9086064
• LogD (pH = 7.4): -0.5870597
• Log P: 2.7272677
• 摩尔折射率: 95.6651 cm^3
• 极化性: 37.292217 Å^3
• 极化表面积: 92.7 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: 3.18
• LOG S: -4.58
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5