(2S)-2-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 353035
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@@H](N)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@@H](N)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-10(20)14(23)22-9-11-4-3-7-21-15(11)24-13-6-2-5-12(8-13)16(17,18)19/h2-8,10H,9,20H2,1H3,(H,22,23)/t10-/m0/s1
• InChIKey: IVAMUWJFQPUDJR-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: (2S)-2-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.167388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33663538
• LogD (pH = 7.4): 1.2907851
• Log P: 2.317416
• 摩尔折射率: 82.1999 cm^3
• 极化性: 30.956219 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.14
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5