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

• ChemBase编号: 852656
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1C)c1cc(ncc1)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nccc(c1)c1onc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c1-14(24-9-11-25-12-10-24)16-3-5-17(6-4-16)19-13-18(7-8-21-19)20-22-15(2)23-26-20/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: QMUDYBFYHPDNKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2703753
• LogD (pH = 7.4): 2.8901746
• Log P: 3.2171633
• 摩尔折射率: 111.0434 cm^3
• 极化性: 40.082897 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.98
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4