N-methyl-2-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]acetamide

• ChemBase编号: 556518
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: n1c(noc1c1cnc(NCC(=O)NC)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O2/c1-21-14(26)9-23-13-6-5-11(8-22-13)16-24-15(25-27-16)10-3-2-4-12(7-10)17(18,19)20/h2-8H,9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: MGBGAGOBRQUPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.892368
• LogD (pH = 7.4): 2.9942417
• Log P: 2.9957168
• 摩尔折射率: 114.3144 cm^3
• 极化性: 34.093147 Å^3
• 极化表面积: 92.94 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: 3.34
• LOG S: -4.8
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6