3-[(2-methoxyethyl)(methyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide

• ChemBase编号: 634875
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCCC2)ccc1)N(CCOC)C
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)NCC1CCCOC1)C
• InChI: InChI=1S/C17H26N2O5S/c1-19(8-10-23-2)25(21,22)16-7-3-6-15(11-16)17(20)18-12-14-5-4-9-24-13-14/h3,6-7,11,14H,4-5,8-10,12-13H2,1-2H3,(H,18,20)
• InChIKey: VOTOOHHNZKOSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)(methyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(2-methoxyethyl)(methyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide
• 别名: 3-{[(2-methoxyethyl)(methyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.007292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51731294
• LogD (pH = 7.4): 0.51731306
• Log P: 0.5173131
• 摩尔折射率: 96.2226 cm^3
• 极化性: 37.57057 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7