2-{4-[(4-chloro-3-fluorophenyl)methyl]morpholin-3-yl}-N-(cyclopent-3-en-1-yl)acetamide

• ChemBase编号: 675457
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: N1(C(CC(=O)NC2CC=CC2)COCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc(c(c1)F)Cl)NC1CC=CC1
• InChI: InChI=1S/C18H22ClFN2O2/c19-16-6-5-13(9-17(16)20)11-22-7-8-24-12-15(22)10-18(23)21-14-3-1-2-4-14/h1-2,5-6,9,14-15H,3-4,7-8,10-12H2,(H,21,23)
• InChIKey: WZGZFIKXZVZYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-3-fluorophenyl)methyl]morpholin-3-yl}-N-(cyclopent-3-en-1-yl)acetamide
• IUPAC传统名: 2-{4-[(4-chloro-3-fluorophenyl)methyl]morpholin-3-yl}-N-(cyclopent-3-en-1-yl)acetamide
• 别名: 2-[4-(4-chloro-3-fluorobenzyl)-3-morpholinyl]-N-3-cyclopenten-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.26708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2335021
• LogD (pH = 7.4): 2.6191685
• Log P: 2.6271656
• 摩尔折射率: 93.3993 cm^3
• 极化性: 35.73909 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5