N-(1-methoxypropan-2-yl)-3-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 692687
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N(Cc1onc(c1)C)C)c1cc(C(=O)NC(COC)C)ccc1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C17H23N3O5S/c1-12-8-15(25-19-12)10-20(3)26(22,23)16-7-5-6-14(9-16)17(21)18-13(2)11-24-4/h5-9,13H,10-11H2,1-4H3,(H,18,21)
• InChIKey: HCQYHPISSPVNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-3-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-3-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-methoxy-1-methylethyl)-3-({methyl[(3-methylisoxazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.084953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61092997
• LogD (pH = 7.4): 0.61093426
• Log P: 0.6109344
• 摩尔折射率: 97.9703 cm^3
• 极化性: 37.61217 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7