2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 568366
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: C1(c2ccc(cc2)F)(CNCC(=O)Nc2nccnc2)COCC1
• Canonical SMILES: O=C(Nc1cnccn1)CNCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-14-3-1-13(2-4-14)17(5-8-24-12-17)11-20-10-16(23)22-15-9-19-6-7-21-15/h1-4,6-7,9,20H,5,8,10-12H2,(H,21,22,23)
• InChIKey: NNNLWTQCQPFDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• 别名: 2-({[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}amino)-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.339572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0752997
• LogD (pH = 7.4): -0.3778914
• Log P: 0.6661518
• 摩尔折射率: 88.303 cm^3
• 极化性: 33.328876 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.77
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6