N,N-dimethyl-2-({3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide

• ChemBase编号: 678191
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)NCC(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)CNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C16H20N4O5S/c1-19(2)15(21)10-17-16(22)12-5-4-6-14(9-12)26(23,24)20(3)11-13-7-8-25-18-13/h4-9H,10-11H2,1-3H3,(H,17,22)
• InChIKey: JBIBMEDBKMUDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide
• IUPAC传统名: N,N-dimethyl-2-({3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]phenyl}formamido)acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-{[(isoxazol-3-ylmethyl)(methyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.94787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61017185
• LogD (pH = 7.4): -0.6101718
• Log P: -0.6101717
• 摩尔折射率: 95.217 cm^3
• 极化性: 36.415 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.69
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 6