(2S,6S)-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 369604
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CC=C)C
• InChI: InChI=1S/C23H24F2N2O3/c1-4-6-16-10-15(3)11-17(7-5-2)27(16)23(28)22-13-19(30-26-22)14-29-18-8-9-20(24)21(25)12-18/h4-5,8-10,12-13,16-17H,1-2,6-7,11,14H2,3H3/t16-,17-/m0/s1
• InChIKey: ZWOJNPAZWQJMQB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 极化性: 41.28416 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8409104
• LogD (pH = 7.4): 4.8409104
• Log P: 4.8409104
• 摩尔折射率: 111.9483 cm^3

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.78