4-fluoro-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 665576
• 分子式: C17H17FN2O4S
• 平均质量: 364.3912832
• 单一同位素质量: 364.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C2)Oc2cc(ccc2)C)c(cc1)F)N
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H17FN2O4S/c1-11-3-2-4-12(7-11)24-13-9-20(10-13)17(21)15-8-14(25(19,22)23)5-6-16(15)18/h2-8,13H,9-10H2,1H3,(H2,19,22,23)
• InChIKey: SBLHVABCBKOCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0656497
• LogD (pH = 7.4): 2.0629668
• Log P: 2.065684
• 摩尔折射率: 90.5987 cm^3
• 极化性: 35.030773 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: 0.58
• LOG S: -2.35
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4