2-amino-2,3-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 402259
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: C(c1cc(Oc2c(CNC(=O)C(N)(C(C)C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)(N)C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-12(2)18(3,23)17(26)25-11-13-6-5-9-24-16(13)27-15-8-4-7-14(10-15)19(20,21)22/h4-10,12H,11,23H2,1-3H3,(H,25,26)
• InChIKey: OGCSNJJHXLMGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2,3-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 2-amino-2,3-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• 别名: 3-methyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)isovalinamide

理论计算性质

JChem

• Acid pKa: 13.3619995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80390227
• LogD (pH = 7.4): 2.2615788
• Log P: 3.6376772
• 摩尔折射率: 95.9088 cm^3
• 极化性: 36.418472 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6