N-benzyl-3-(2-ethylphenoxy)azetidine-1-sulfonamide

• ChemBase编号: 497357
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(N1CC(C1)Oc1c(CC)cccc1)NCc1ccccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H22N2O3S/c1-2-16-10-6-7-11-18(16)23-17-13-20(14-17)24(21,22)19-12-15-8-4-3-5-9-15/h3-11,17,19H,2,12-14H2,1H3
• InChIKey: PSTMTEOVYQAWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(2-ethylphenoxy)azetidine-1-sulfonamide
• IUPAC传统名: N-benzyl-3-(2-ethylphenoxy)azetidine-1-sulfonamide
• 别名: N-benzyl-3-(2-ethylphenoxy)azetidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.028677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8944776
• LogD (pH = 7.4): 2.8943887
• Log P: 2.8944793
• 摩尔折射率: 94.0399 cm^3
• 极化性: 37.675396 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5