(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 678331
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N2O3/c1-3-6-16-9-4-7-14(2)26(16)20(27)19-12-18(29-25-19)13-28-17-10-5-8-15(11-17)21(22,23)24/h3-5,7-8,10-12,14,16H,1,6,9,13H2,2H3/t14-,16-/m1/s1
• InChIKey: XQRPOCNJXVUIEE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-6-(prop-2-en-1-yl)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5268903
• LogD (pH = 7.4): 4.5268903
• Log P: 4.5268903
• 摩尔折射率: 104.0381 cm^3
• 极化性: 37.731285 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.44
• LOG S: -5.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6