2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 779314
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(c(CNC(=O)C(N)(C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(N)(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H18FN3O2/c1-16(2,18)15(21)20-10-11-6-5-9-19-14(11)22-13-8-4-3-7-12(13)17/h3-9H,10,18H2,1-2H3,(H,20,21)
• InChIKey: FLTSLYQRNNROCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• 别名: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 14.001036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76853067
• LogD (pH = 7.4): 0.7556351
• Log P: 2.0150354
• 摩尔折射率: 81.1559 cm^3
• 极化性: 31.3695 Å^3
• 极化表面积: 77.24 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: 2
• Log P: 0.92
• LOG S: -2.2
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5