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

• ChemBase编号: 698082
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(ncnn1CC)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCn1ncnc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H27N5O2/c1-2-20-15(16-13-17-20)12-19-4-3-7-22-14(11-19)10-18-5-8-21-9-6-18/h13-14H,2-12H2,1H3
• InChIKey: WDLVLVTXAXYQCB-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-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8785875
• LogD (pH = 7.4): -0.387176
• Log P: -0.21267216
• 摩尔折射率: 97.4575 cm^3
• 极化性: 33.11013 Å^3
• 极化表面积: 55.65 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: 0
• Log P: 0.62
• LOG S: -0.98
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5