N-(3-fluoro-4-methylphenyl)-3-{[1-(4-methanesulfonylphenyl)ethyl]amino}propanamide

• ChemBase编号: 550188
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1ccc(cc1)C(NCCC(=O)Nc1cc(c(cc1)C)F)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)CCNC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H23FN2O3S/c1-13-4-7-16(12-18(13)20)22-19(23)10-11-21-14(2)15-5-8-17(9-6-15)26(3,24)25/h4-9,12,14,21H,10-11H2,1-3H3,(H,22,23)
• InChIKey: KXGJWCFLQXTZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-3-{[1-(4-methanesulfonylphenyl)ethyl]amino}propanamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-3-{[1-(4-methanesulfonylphenyl)ethyl]amino}propanamide
• 别名: N-(3-fluoro-4-methylphenyl)-3-({1-[4-(methylsulfonyl)phenyl]ethyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 13.945512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27233446
• LogD (pH = 7.4): 1.3685368
• Log P: 2.5938995
• 摩尔折射率: 102.0473 cm^3
• 极化性: 39.266182 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: 2.38
• LOG S: -3.99
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7