4-[(5-ethylpyridin-2-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 856066
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2ncc(cc2)CC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C16H24N6O2/c1-3-13-4-5-14(17-10-13)11-21-6-9-24-15(12-21)16-18-19-20-22(16)7-8-23-2/h4-5,10,15H,3,6-9,11-12H2,1-2H3
• InChIKey: VHIMNYQXLZMUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.62041783
• LogD (pH = 7.4): 0.85599566
• Log P: 0.8600179
• 摩尔折射率: 102.8433 cm^3
• 极化性: 34.556385 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.13
• LOG S: -0.52
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 7