(1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 514424
• 分子式: C17H16F2N2O3
• 平均质量: 334.3173464
• 单一同位素质量: 334.11289882
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H16F2N2O3/c18-11-2-4-16(14(19)6-11)23-9-13-7-15(20-24-13)17(22)21-8-10-1-3-12(21)5-10/h2,4,6-7,10,12H,1,3,5,8-9H2/t10-,12-/m0/s1
• InChIKey: SIUHJBMIPQVZGB-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.595414
• LogD (pH = 7.4): 2.595414
• Log P: 2.595414
• 摩尔折射率: 81.9381 cm^3
• 极化性: 30.384308 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4