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

• ChemBase编号: 782031
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(oc(nn1)C)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nnc(o1)C
• InChI: InChI=1S/C18H19N3O3/c1-12-19-20-18(24-12)21-7-8-23-17(11-21)15-4-3-14-10-16(22-2)6-5-13(14)9-15/h3-6,9-10,17H,7-8,11H2,1-2H3
• InChIKey: VFMPUFOOAKLEGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2675889
• LogD (pH = 7.4): 2.2675893
• Log P: 2.2675893
• 摩尔折射率: 91.5969 cm^3
• 极化性: 35.269844 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.95
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3