4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 393037
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(ncnn1CC)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-2-24-20(21-15-22-24)14-23-10-11-25-18(13-23)12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18H,2,10-14H2,1H3
• InChIKey: QSXJBAZOFDLXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6473749
• LogD (pH = 7.4): 2.9248526
• Log P: 2.929835
• 摩尔折射率: 111.3163 cm^3
• 极化性: 39.44007 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.39
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5