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

• ChemBase编号: 862094
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)NC(COC)C)ccc1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C16H21N3O5S/c1-12(11-23-3)17-16(20)13-5-4-6-15(9-13)25(21,22)19(2)10-14-7-8-24-18-14/h4-9,12H,10-11H2,1-3H3,(H,17,20)
• InChIKey: GLFKBVHSQPYQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6410348
• LogD (pH = 7.4): 0.6410349
• Log P: 0.641035
• 摩尔折射率: 92.9791 cm^3
• 极化性: 35.860737 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: 0.49
• LOG S: -2.3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7