(2S)-2-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanamide

• ChemBase编号: 483735
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: n1c(noc1c1cnc(N[C@H](C(=O)N)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H14F3N5O2/c1-9(14(21)26)23-13-6-5-11(8-22-13)16-24-15(25-27-16)10-3-2-4-12(7-10)17(18,19)20/h2-9H,1H3,(H2,21,26)(H,22,23)/t9-/m0/s1
• InChIKey: PTAHTTRXIXYASW-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanamide
• IUPAC传统名: (2S)-2-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanamide
• 别名: (2S)-2-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.961426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1870658
• LogD (pH = 7.4): 3.2832432
• Log P: 3.2846258
• 摩尔折射率: 113.9116 cm^3
• 极化性: 34.093086 Å^3
• 极化表面积: 106.93 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: 4.22
• LOG S: -5.55
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6