N-(2,4-difluorophenyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholine-4-carboxamide

• ChemBase编号: 356401
• 分子式: C17H21F2N3O3S
• 平均质量: 385.4287464
• 单一同位素质量: 385.12716899
• SMILES: C(=O)(N1C(CC(=O)N2CCSCC2)COCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCOCC1CC(=O)N1CCSCC1
• InChI: InChI=1S/C17H21F2N3O3S/c18-12-1-2-15(14(19)9-12)20-17(24)22-3-6-25-11-13(22)10-16(23)21-4-7-26-8-5-21/h1-2,9,13H,3-8,10-11H2,(H,20,24)
• InChIKey: ALFSAVGBHUBDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholine-4-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholine-4-carboxamide
• 别名: N-(2,4-difluorophenyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.495453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1679971
• LogD (pH = 7.4): 1.1679645
• Log P: 1.1679976
• 摩尔折射率: 96.3283 cm^3
• 极化性: 35.93792 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3