N-cyclohexyl-3-[(furan-3-ylmethyl)sulfamoyl]-N-methylbenzamide

• ChemBase编号: 365982
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CCCCC2)C)ccc1)NCc1cocc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)c1cccc(c1)S(=O)(=O)NCc1ccoc1
• InChI: InChI=1S/C19H24N2O4S/c1-21(17-7-3-2-4-8-17)19(22)16-6-5-9-18(12-16)26(23,24)20-13-15-10-11-25-14-15/h5-6,9-12,14,17,20H,2-4,7-8,13H2,1H3
• InChIKey: ROGSFPRYHRPHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(furan-3-ylmethyl)sulfamoyl]-N-methylbenzamide
• IUPAC传统名: N-cyclohexyl-3-[(furan-3-ylmethyl)sulfamoyl]-N-methylbenzamide
• 别名: N-cyclohexyl-3-{[(3-furylmethyl)amino]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.866921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7649176
• LogD (pH = 7.4): 2.7636237
• Log P: 2.7649343
• 摩尔折射率: 100.1246 cm^3
• 极化性: 38.92231 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5