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

• ChemBase编号: 504526
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(ncc(cn1)CC)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)CC)CN1CCOCCC1
• InChI: InChI=1S/C17H27N3O2/c1-3-5-7-16(14-20-8-6-10-21-11-9-20)22-17-18-12-15(4-2)13-19-17/h3,12-13,16H,1,4-11,14H2,2H3
• InChIKey: ZVUPCKBARDCTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• 别名: 4-{2-[(5-ethylpyrimidin-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): 0.3228807
• LogD (pH = 7.4): 2.0962186
• Log P: 2.9131908
• 摩尔折射率: 88.9216 cm^3
• 极化性: 34.334038 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.73
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8