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

• ChemBase编号: 442894
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-5-7-17-9-6-8-14(2)24(17)13-19-15(3)26-21(23-19)16-10-11-18(22)20(12-16)25-4/h5-6,8,10-12,14,17H,1,7,9,13H2,2-4H3/t14-,17-/m1/s1
• InChIKey: OSEVEXKDRVPXGU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(4-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5744456
• LogD (pH = 7.4): 3.3464513
• Log P: 4.287973
• 摩尔折射率: 112.8301 cm^3
• 极化性: 39.24117 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.31
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5