N-(cyclohex-1-en-1-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 414886
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCC2=CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O4S/c21-18(19-12-14-5-2-1-3-6-14)15-7-4-8-17(11-15)25(22,23)20-16-9-10-24-13-16/h4-5,7-8,11,16,20H,1-3,6,9-10,12-13H2,(H,19,21)
• InChIKey: LBRRVATWCIMVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5651362
• LogD (pH = 7.4): 1.5638398
• Log P: 1.5651529
• 摩尔折射率: 97.2158 cm^3
• 极化性: 37.714848 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5