(1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 694070
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2c(OC[C@H]3[C@@H]4N(CCC3)CCCC4)cccc2)oncc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccccc1c1ccno1
• InChI: InChI=1S/C19H24N2O2/c1-2-9-18(16(7-1)19-10-11-20-23-19)22-14-15-6-5-13-21-12-4-3-8-17(15)21/h1-2,7,9-11,15,17H,3-6,8,12-14H2/t15-,17+/m0/s1
• InChIKey: KCXONRVLTOIZAX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[2-(5-isoxazolyl)phenoxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21841753
• LogD (pH = 7.4): 0.99999726
• Log P: 3.1864433
• 摩尔折射率: 90.9594 cm^3
• 极化性: 36.449093 Å^3
• 极化表面积: 38.5 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: 3.56
• LOG S: -3.51
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4