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

• ChemBase编号: 827080
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c1-2-25-8-4-6-14(25)10-23-18(26)16-11-28-17(24-16)12-27-15-7-3-5-13(9-15)19(20,21)22/h3,5,7,9,11,14H,2,4,6,8,10,12H2,1H3,(H,23,26)
• InChIKey: HBGMRJSFHWVKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046100795
• LogD (pH = 7.4): 1.8193017
• Log P: 2.7341378
• 摩尔折射率: 96.7259 cm^3
• 极化性: 36.1244 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.25
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6