N-methyl-N-(1-methylpiperidin-4-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 486221
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-24-8-6-14(7-9-24)25(2)18(26)16-11-28-17(23-16)12-27-15-5-3-4-13(10-15)19(20,21)22/h3-5,10-11,14H,6-9,12H2,1-2H3
• InChIKey: TYQIQKJHPSRQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6663702
• LogD (pH = 7.4): 1.0962166
• Log P: 2.1436028
• 摩尔折射率: 97.0948 cm^3
• 极化性: 36.12428 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5