N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-hydroxypropyl)sulfamoyl]benzamide

• ChemBase编号: 396173
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NCC(O)C)c1cc(C(=O)NCc2ncc(cc2)CC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC(O)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-14-7-8-16(19-11-14)12-20-18(23)15-5-4-6-17(9-15)26(24,25)21-10-13(2)22/h4-9,11,13,21-22H,3,10,12H2,1-2H3,(H,20,23)
• InChIKey: NYEUTAGDXXWGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-hydroxypropyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-hydroxypropyl)sulfamoyl]benzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-3-{[(2-hydroxypropyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.875685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1003975
• LogD (pH = 7.4): 1.1480565
• Log P: 1.1500046
• 摩尔折射率: 99.3745 cm^3
• 极化性: 38.753853 Å^3
• 极化表面积: 108.39 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: 3
• Log P: 1.32
• LOG S: -1.78
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 7