N-methyl-N-[2-(oxan-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 847157
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CCC2OCCCC2)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)CCC1CCCCO1
• InChI: InChI=1S/C15H22N2O4S/c1-17(10-9-13-4-2-3-11-21-13)15(18)12-5-7-14(8-6-12)22(16,19)20/h5-8,13H,2-4,9-11H2,1H3,(H2,16,19,20)
• InChIKey: CSVJNORGVYHKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.945137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80037254
• LogD (pH = 7.4): 0.79929155
• Log P: 0.8003864
• 摩尔折射率: 84.8088 cm^3
• 极化性: 33.179893 Å^3
• 极化表面积: 89.7 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: -0.08
• LOG S: -2.82
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5