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

• ChemBase编号: 451526
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: c1(ncc(cn1)Cl)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN1CCOCCC1
• InChI: InChI=1S/C15H22ClN3O2/c1-2-3-5-14(12-19-6-4-8-20-9-7-19)21-15-17-10-13(16)11-18-15/h2,10-11,14H,1,3-9,12H2
• InChIKey: ZRSJEQVWQDHYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• 别名: 4-{2-[(5-chloropyrimidin-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): 0.046449397
• LogD (pH = 7.4): 1.8151721
• Log P: 2.5592453
• 摩尔折射率: 84.0842 cm^3
• 极化性: 32.639854 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: 3.71
• LOG S: -3.63
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7