4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

• ChemBase编号: 731827
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(nc(ccn1)C)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C)CN1CCOCCC1
• InChI: InChI=1S/C16H25N3O2/c1-3-4-6-15(13-19-9-5-11-20-12-10-19)21-16-17-8-7-14(2)18-16/h3,7-8,15H,1,4-6,9-13H2,2H3
• InChIKey: GWZLXTSMPXUPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• 别名: 4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48489878
• LogD (pH = 7.4): 1.2876946
• Log P: 2.086571
• 摩尔折射率: 83.8709 cm^3
• 极化性: 32.49207 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.18
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7