3-{[(4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 753323
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NCc1c(cc(nc1)C)C)c1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C18H23N3O4S/c1-13-9-14(2)20-11-16(13)12-21-26(23,24)17-6-4-5-15(10-17)18(22)19-7-8-25-3/h4-6,9-11,21H,7-8,12H2,1-3H3,(H,19,22)
• InChIKey: FINLDFVLFWFADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[(4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• 别名: 3-({[(4,6-dimethylpyridin-3-yl)methyl]amino}sulfonyl)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19095369
• LogD (pH = 7.4): 0.94705623
• Log P: 0.98188573
• 摩尔折射率: 100.2196 cm^3
• 极化性: 38.74865 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 1.23
• LOG S: -1.7
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7