2-(6-methoxynaphthalen-2-yl)-4-(1H-1,2,3-triazole-5-carbonyl)morpholine

• ChemBase编号: 357930
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)[nH]nnc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C18H18N4O3/c1-24-15-5-4-12-8-14(3-2-13(12)9-15)17-11-22(6-7-25-17)18(23)16-10-19-21-20-16/h2-5,8-10,17H,6-7,11H2,1H3,(H,19,20,21)
• InChIKey: YLBCGAVPVYEXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(1H-1,2,3-triazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(3H-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 6.127685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4226829
• LogD (pH = 7.4): 0.38084236
• Log P: 1.5120927
• 摩尔折射率: 93.1224 cm^3
• 极化性: 36.037903 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3