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

• ChemBase编号: 851519
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nnc(o1)C)c1c(c2cc(CN3CCOCC3)ccc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H21N3O2/c1-15-21-22-20(25-15)19-8-3-2-7-18(19)17-6-4-5-16(13-17)14-23-9-11-24-12-10-23/h2-8,13H,9-12,14H2,1H3
• InChIKey: XMAAIBWKKCGLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68253636
• LogD (pH = 7.4): 2.2225752
• Log P: 2.4726422
• 摩尔折射率: 109.2793 cm^3
• 极化性: 39.154778 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: 1.85
• LOG S: -2.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4