4-fluoro-3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 375863
• 分子式: C17H17FN2O4S
• 平均质量: 364.3912832
• 单一同位素质量: 364.08930625
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H17FN2O4S/c1-24-12-4-2-3-11(9-12)16-7-8-20(16)17(21)14-10-13(25(19,22)23)5-6-15(14)18/h2-6,9-10,16H,7-8H2,1H3,(H2,19,22,23)
• InChIKey: MWKOQPRHFDSMGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.548966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5349402
• LogD (pH = 7.4): 1.5322549
• Log P: 1.5349747
• 摩尔折射率: 90.9465 cm^3
• 极化性: 35.09899 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: 0.29
• LOG S: -3.41
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4