4-chloro-N-{2-[4-(dimethyl-1,2-oxazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 834788
• 分子式: C15H16ClN5O3S
• 平均质量: 381.83724
• 单一同位素质量: 381.06623808
• SMILES: c1(c2c(onc2C)C)nnn(c1)CCNS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCn1nnc(c1)c1c(C)noc1C
• InChI: InChI=1S/C15H16ClN5O3S/c1-10-15(11(2)24-19-10)14-9-21(20-18-14)8-7-17-25(22,23)13-5-3-12(16)4-6-13/h3-6,9,17H,7-8H2,1-2H3
• InChIKey: CWOGVKZNQCTXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2-[4-(dimethyl-1,2-oxazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{2-[4-(dimethyl-1,2-oxazol-4-yl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• 别名: 4-chloro-N-{2-[4-(3,5-dimethylisoxazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.627103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9842075
• LogD (pH = 7.4): 1.9819814
• Log P: 1.984255
• 摩尔折射率: 105.2142 cm^3
• 极化性: 37.238518 Å^3
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5