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

• ChemBase编号: 356796
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1C(C)C)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)19-21-20(22-26-19)23-8-9-25-18(12-23)16-5-4-15-11-17(24-3)7-6-14(15)10-16/h4-7,10-11,13,18H,8-9,12H2,1-3H3
• InChIKey: FARGPURJXGGATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine
• IUPAC传统名: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-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): 4.2022324
• LogD (pH = 7.4): 4.2022333
• Log P: 4.2022333
• 摩尔折射率: 100.9615 cm^3
• 极化性: 38.94664 Å^3
• 极化表面积: 60.62 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: 2.86
• LOG S: -4.22
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4