8-({4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

• ChemBase编号: 755534
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H25N3O3/c27-23(26-12-10-16-5-1-2-6-18(16)13-26)19-14-29-21(25-19)15-28-20-9-3-7-17-8-4-11-24-22(17)20/h3-4,7-9,11,14,16,18H,1-2,5-6,10,12-13,15H2/t16-,18-/m0/s1
• InChIKey: RUVWCJMLTAFGPU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• IUPAC传统名: 8-({4-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• 别名: 8-({4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3234477
• LogD (pH = 7.4): 3.3243608
• Log P: 3.3243723
• 摩尔折射率: 108.1533 cm^3
• 极化性: 42.988655 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4