2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 351285
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1sccc1S(=O)(=O)N)C
• InChI: InChI=1S/C16H18N2O4S2/c1-10-4-3-5-11(2)14(10)22-12-8-18(9-12)16(19)15-13(6-7-23-15)24(17,20)21/h3-7,12H,8-9H2,1-2H3,(H2,17,20,21)
• InChIKey: OQMOQYGGFACSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.989591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3491602
• LogD (pH = 7.4): 2.339525
• Log P: 2.349285
• 摩尔折射率: 92.3134 cm^3
• 极化性: 35.817284 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4