4-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-1,4-oxazepane

• ChemBase编号: 531789
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(ncccn1)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncccn1)CN1CCOCCC1
• InChI: InChI=1S/C15H23N3O2/c1-2-3-6-14(20-15-16-7-4-8-17-15)13-18-9-5-11-19-12-10-18/h2,4,7-8,14H,1,3,5-6,9-13H2
• InChIKey: XYYMSGCUDWNSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-1,4-oxazepane
• 别名: 4-[2-(pyrimidin-2-yloxy)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): -0.60821027
• LogD (pH = 7.4): 1.1639832
• Log P: 1.9552008
• 摩尔折射率: 79.2794 cm^3
• 极化性: 30.728724 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: 2.89
• LOG S: -2.68
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7