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

• ChemBase编号: 780372
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nnc(o1)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-20-21-19(25-13)12-22-7-8-24-18(11-22)16-4-3-15-10-17(23-2)6-5-14(15)9-16/h3-6,9-10,18H,7-8,11-12H2,1-2H3
• InChIKey: MCOBDUVPLYUYGI-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)methyl]morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.121911
• LogD (pH = 7.4): 1.4826272
• Log P: 1.4898587
• 摩尔折射率: 95.5647 cm^3
• 极化性: 37.498463 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4