3-{[2-(4-fluorophenyl)azetidin-1-yl]sulfonyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 411780
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: S(=O)(=O)(N1C(CC1)c1ccc(cc1)F)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN2O3S/c1-13(2)21-19(23)15-4-3-5-17(12-15)26(24,25)22-11-10-18(22)14-6-8-16(20)9-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,23)
• InChIKey: UVUVPCOXJKERFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]sulfonyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-[2-(4-fluorophenyl)azetidin-1-ylsulfonyl]-N-isopropylbenzamide
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]sulfonyl}-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 14.119694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.689705
• LogD (pH = 7.4): 2.689705
• Log P: 2.689705
• 摩尔折射率: 98.5474 cm^3
• 极化性: 38.040817 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4