2-[4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)morpholin-3-yl]acetamide

• ChemBase编号: 697562
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3S/c17-13-3-1-12(2-4-13)11-23-8-5-16(21)19-6-7-22-10-14(19)9-15(18)20/h1-4,14H,5-11H2,(H2,18,20)
• InChIKey: YPBYTLIQYXRBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)morpholin-3-yl]acetamide
• IUPAC传统名: 2-[4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)morpholin-3-yl]acetamide
• 别名: 2-(4-{3-[(4-fluorobenzyl)thio]propanoyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.158062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9879241
• LogD (pH = 7.4): 0.9879242
• Log P: 0.9879242
• 摩尔折射率: 87.5696 cm^3
• 极化性: 33.90906 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7