2-fluoro-4-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 676086
• 分子式: C16H25FN2O3S
• 平均质量: 344.4447032
• 单一同位素质量: 344.15699189
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: Cc1ccc(c(c1)F)S(=O)(=O)NCCC1OCCN(C1)C(C)C
• InChI: InChI=1S/C16H25FN2O3S/c1-12(2)19-8-9-22-14(11-19)6-7-18-23(20,21)16-5-4-13(3)10-15(16)17/h4-5,10,12,14,18H,6-9,11H2,1-3H3
• InChIKey: OTGUTSAWEZZLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-methylbenzenesulfonamide
• 别名: 2-fluoro-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.921779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6195952
• LogD (pH = 7.4): 1.9884222
• Log P: 2.0651586
• 摩尔折射率: 89.1668 cm^3
• 极化性: 35.133877 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5