3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 685715
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOC)ccc1)NCC1=CCCCC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1=CCCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-11-10-18-17(20)15-8-5-9-16(12-15)24(21,22)19-13-14-6-3-2-4-7-14/h5-6,8-9,12,19H,2-4,7,10-11,13H2,1H3,(H,18,20)
• InChIKey: UQRJYSJYCAJKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
• 别名: 3-{[(cyclohex-1-en-1-ylmethyl)amino]sulfonyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.870678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6169345
• LogD (pH = 7.4): 1.6156517
• Log P: 1.616951
• 摩尔折射率: 94.6492 cm^3
• 极化性: 36.599155 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7