4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 723621
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C2)Oc2c(cccc2C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N2O4S/c1-12-4-3-5-13(2)17(12)24-15-10-20(11-15)18(21)14-6-8-16(9-7-14)25(19,22)23/h3-9,15H,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: ABXAPXSOUVVGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.942438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4363897
• LogD (pH = 7.4): 2.4353018
• Log P: 2.4364035
• 摩尔折射率: 95.4235 cm^3
• 极化性: 37.05814 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: 1.2
• LOG S: -2.85
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4