N-(3-fluoro-2-methylphenyl)-2-[(morpholin-2-ylmethyl)amino]acetamide

• ChemBase编号: 587692
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: c1(c(NC(=O)CNCC2OCCNC2)cccc1F)C
• Canonical SMILES: Cc1c(NC(=O)CNCC2CNCCO2)cccc1F
• InChI: InChI=1S/C14H20FN3O2/c1-10-12(15)3-2-4-13(10)18-14(19)9-17-8-11-7-16-5-6-20-11/h2-4,11,16-17H,5-9H2,1H3,(H,18,19)
• InChIKey: HAGAKLBQESSKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-[(morpholin-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-[(morpholin-2-ylmethyl)amino]acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[(morpholin-2-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.186653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9028304
• LogD (pH = 7.4): -0.45995298
• Log P: 0.85239327
• 摩尔折射率: 75.782 cm^3
• 极化性: 28.884373 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -1.79
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5