(benzylsulfamoyl)({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase编号: 499936
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(NCc1cc(no1)c1cc(OC)ccc1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H19N3O4S/c1-24-16-9-5-8-15(10-16)18-11-17(25-21-18)13-20-26(22,23)19-12-14-6-3-2-4-7-14/h2-11,19-20H,12-13H2,1H3
• InChIKey: FAGRTEBMTNYLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine
• 别名: N-benzyl-N'-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 9.172664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0648632
• LogD (pH = 7.4): 2.0585113
• Log P: 2.0649455
• 摩尔折射率: 98.4071 cm^3
• 极化性: 39.888283 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6