1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 506325
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H26N2O4/c1-15(25)17-7-4-8-19(11-17)27-14-20-12-21(23-28-20)22(26)24-10-9-16-5-2-3-6-18(16)13-24/h4,7-8,11-12,16,18H,2-3,5-6,9-10,13-14H2,1H3/t16-,18-/m0/s1
• InChIKey: JROHDEYSQHRBCS-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-[3-({3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-5-isoxazolyl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.993854
• LogD (pH = 7.4): 2.993854
• Log P: 2.993854
• 摩尔折射率: 105.9179 cm^3
• 极化性: 40.135498 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.57
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5