(2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 395188
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O/c1-4-6-18-8-5-7-14(2)23(18)13-19-15(3)24-20(22-19)16-9-11-17(21)12-10-16/h4-5,7,9-12,14,18H,1,6,8,13H2,2-3H3/t14-,18-/m1/s1
• InChIKey: HBYGDWXTOQPIFJ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7176385
• LogD (pH = 7.4): 3.4887326
• Log P: 4.4456444
• 摩尔折射率: 106.3669 cm^3
• 极化性: 36.726143 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.48
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5