N-[(2-fluorophenyl)methyl]-2-{[1-(4-methanesulfonylphenyl)ethyl]amino}acetamide

• ChemBase编号: 685521
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: S(=O)(=O)(c1ccc(cc1)C(NCC(=O)NCc1c(F)cccc1)C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CNC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H21FN2O3S/c1-13(14-7-9-16(10-8-14)25(2,23)24)20-12-18(22)21-11-15-5-3-4-6-17(15)19/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)
• InChIKey: XMRLQVORKBMGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[1-(4-methanesulfonylphenyl)ethyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[1-(4-methanesulfonylphenyl)ethyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-({1-[4-(methylsulfonyl)phenyl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 14.023574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67525923
• LogD (pH = 7.4): 1.0287296
• Log P: 1.55037
• 摩尔折射率: 95.3609 cm^3
• 极化性: 37.512783 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7