3-(dimethylsulfamoyl)-N-[2-(oxan-2-yl)ethyl]benzamide

• ChemBase编号: 685485
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC2OCCCC2)ccc1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C)C)NCCC1CCCCO1
• InChI: InChI=1S/C16H24N2O4S/c1-18(2)23(20,21)15-8-5-6-13(12-15)16(19)17-10-9-14-7-3-4-11-22-14/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H,17,19)
• InChIKey: GAHNUAOREHQMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[2-(oxan-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[2-(oxan-2-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.011958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0240623
• LogD (pH = 7.4): 1.0240624
• Log P: 1.0240625
• 摩尔折射率: 89.7055 cm^3
• 极化性: 35.011627 Å^3
• 极化表面积: 75.71 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: 1.32
• LOG S: -2.81
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5