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

• ChemBase编号: 719288
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@@H](NC(=O)C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F3N3O3/c1-11(24-12(2)25)16(26)23-10-13-5-4-8-22-17(13)27-15-7-3-6-14(9-15)18(19,20)21/h3-9,11H,10H2,1-2H3,(H,23,26)(H,24,25)/t11-/m0/s1
• InChIKey: RWXHGTQLTBCDMI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: N~2~-acetyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.0487175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.136197
• LogD (pH = 7.4): 2.136253
• Log P: 2.1362627
• 摩尔折射率: 91.6437 cm^3
• 极化性: 34.387135 Å^3
• 极化表面积: 80.32 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: 0.59
• LOG S: -2.48
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6