4-(1-{4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethyl)morpholine

• ChemBase编号: 731772
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(oc(n1)C)c1cc(c2ccc(C(N3CCOCC3)C)cc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H23N3O2/c1-15(24-10-12-25-13-11-24)17-6-8-18(9-7-17)19-4-3-5-20(14-19)21-23-22-16(2)26-21/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: QSHBNPCHGPYYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethyl)morpholine
• 别名: 4-{1-[3'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8451162
• LogD (pH = 7.4): 2.5036614
• Log P: 2.8892171
• 摩尔折射率: 113.6981 cm^3
• 极化性: 40.99479 Å^3
• 极化表面积: 51.39 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: 2.75
• LOG S: -3.09
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4