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

• ChemBase编号: 685113
• 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)N(CC2OCCCC2)C)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H26N2O5S/c1-19(13-15-7-3-4-10-24-15)17(20)14-6-5-8-16(12-14)25(21,22)18-9-11-23-2/h5-6,8,12,15,18H,3-4,7,9-11,13H2,1-2H3
• InChIKey: NXHRVUIZKBSHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.874582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9171109
• LogD (pH = 7.4): 0.9158396
• Log P: 0.91712725
• 摩尔折射率: 95.8836 cm^3
• 极化性: 37.570522 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: 0.17
• LOG S: -3.36
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7