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

• ChemBase编号: 850049
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCC(=O)N)c1cc(C(=O)NCc2ncc(cc2)CC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N
• InChI: InChI=1S/C17H20N4O4S/c1-2-12-6-7-14(19-9-12)10-20-17(23)13-4-3-5-15(8-13)26(24,25)21-11-16(18)22/h3-9,21H,2,10-11H2,1H3,(H2,18,22)(H,20,23)
• InChIKey: KYQVZQCWMUKOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(carbamoylmethyl)sulfamoyl]-N-[(5-ethylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethylsulfamoyl)-N-[(5-ethylpyridin-2-yl)methyl]benzamide
• 别名: 3-{[(2-amino-2-oxoethyl)amino]sulfonyl}-N-[(5-ethylpyridin-2-yl)methyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.044964407
• LogD (pH = 7.4): 0.09256258
• Log P: 0.09457234
• 摩尔折射率: 96.5702 cm^3
• 极化性: 37.53305 Å^3
• 极化表面积: 131.25 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: 0.29
• LOG S: -2.2
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 7