N-[(3-chloro-2-fluorophenyl)methyl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 427454
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: C(=O)(CC1OCCNC1)NCc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(CC1CNCCO1)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C13H16ClFN2O2/c14-11-3-1-2-9(13(11)15)7-17-12(18)6-10-8-16-4-5-19-10/h1-3,10,16H,4-8H2,(H,17,18)
• InChIKey: FCJVZMVLVZKZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-fluorophenyl)methyl]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-[(3-chloro-2-fluorophenyl)methyl]-2-(morpholin-2-yl)acetamide
• 别名: N-(3-chloro-2-fluorobenzyl)-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.913075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5153631
• LogD (pH = 7.4): 0.17346491
• Log P: 1.2513374
• 摩尔折射率: 70.5748 cm^3
• 极化性: 27.553333 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4