N-(2-fluoro-5-methylphenyl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]acetamide

• ChemBase编号: 546378
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(N1C(CC(=O)Nc2c(ccc(c2)C)F)COCC1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CC1COCCN1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24FN3O4S/c1-13-4-5-15(18)16(10-13)19-17(22)11-14-12-25-9-8-21(14)26(23,24)20-6-2-3-7-20/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,19,22)
• InChIKey: PRDCOEKGHSDARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-[4-(1-pyrrolidinylsulfonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.924635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95588475
• LogD (pH = 7.4): 0.95587337
• Log P: 0.9558857
• 摩尔折射率: 97.033 cm^3
• 极化性: 37.55738 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.94
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3