4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 547059
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nnc(o1)CC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O3/c1-3-19-21-22-20(26-19)13-23-8-9-25-18(12-23)16-5-4-15-11-17(24-2)7-6-14(15)10-16/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3
• InChIKey: ZBJPQDMLEKSLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8508722
• LogD (pH = 7.4): 2.1839592
• Log P: 2.1903946
• 摩尔折射率: 100.1916 cm^3
• 极化性: 39.340706 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.68
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5