1-[3-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 369897
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S(=O)(=O)(c1ccc(c2c(N3CCOCC3)ccc(c2)C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1ccc(cc1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C19H21NO4S/c1-14(21)16-5-8-19(20-9-11-24-12-10-20)18(13-16)15-3-6-17(7-4-15)25(2,22)23/h3-8,13H,9-12H2,1-2H3
• InChIKey: AESKICXKFGQXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-[4'-(methylsulfonyl)-6-morpholin-4-ylbiphenyl-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 16.502272
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9079691
• LogD (pH = 7.4): 1.9079707
• Log P: 1.9079707
• 摩尔折射率: 99.1037 cm^3
• 极化性: 39.450012 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4