N-(2-methoxyethyl)-3-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 520647
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOC)ccc1)N(CCc1ncccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H23N3O4S/c1-21(12-9-16-7-3-4-10-19-16)26(23,24)17-8-5-6-15(14-17)18(22)20-11-13-25-2/h3-8,10,14H,9,11-13H2,1-2H3,(H,20,22)
• InChIKey: WJUGOLFHUSQBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-methoxyethyl)-3-{[methyl(2-pyridin-2-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.980766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8353665
• LogD (pH = 7.4): 0.8786715
• Log P: 0.8792549
• 摩尔折射率: 99.6608 cm^3
• 极化性: 38.900932 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.66
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8