1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 603588
• 分子式: C22H17F3N2O3
• 平均质量: 414.3771896
• 单一同位素质量: 414.11912707
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C22H17F3N2O3/c23-16-3-1-14(2-4-16)15-7-9-27(10-8-15)22(28)20-12-18(30-26-20)13-29-21-6-5-17(24)11-19(21)25/h1-7,11-12H,8-10,13H2
• InChIKey: CYAUDJRRSOUKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(4-fluorophenyl)-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): 4.096793
• LogD (pH = 7.4): 4.096793
• Log P: 4.096793
• 摩尔折射率: 105.0839 cm^3
• 极化性: 38.32287 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5