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

• ChemBase编号: 759963
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1n[nH]c(n1)CCN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCc1nnn[nH]1
• InChI: InChI=1S/C18H21N5O2/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17-12-23(8-9-25-17)7-6-18-19-21-22-20-18/h2-5,10-11,17H,6-9,12H2,1H3,(H,19,20,21,22)
• InChIKey: FBVKIDVCIPAPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.635065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.031481754
• LogD (pH = 7.4): 0.16219035
• Log P: 0.013750162
• 摩尔折射率: 97.1584 cm^3
• 极化性: 37.455463 Å^3
• 极化表面积: 76.16 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: 1
• Log P: 1.98
• LOG S: -2.36
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5