(2R,6R)-1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 656167
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H20F2N2O3/c1-3-6-14-8-4-7-13(2)24(14)20(25)16-11-27-18(23-16)12-26-17-10-5-9-15(21)19(17)22/h3-5,7,9-11,13-14H,1,6,8,12H2,2H3/t13-,14-/m1/s1
• InChIKey: OBTGAMLAERSMHG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-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): 3.6649573
• LogD (pH = 7.4): 3.6649573
• Log P: 3.6649573
• 摩尔折射率: 97.2141 cm^3
• 极化性: 36.044357 Å^3
• 极化表面积: 55.57 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: 3.1
• LOG S: -4.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6