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

• ChemBase编号: 385293
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(ncc(cn1)Cl)OC(CN1CCN(CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN1CCCN(CC1)C
• InChI: InChI=1S/C16H25ClN4O/c1-3-4-6-15(22-16-18-11-14(17)12-19-16)13-21-8-5-7-20(2)9-10-21/h3,11-12,15H,1,4-10,13H2,2H3
• InChIKey: ISNVEQXZQCSTDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7662457
• LogD (pH = 7.4): 0.8721077
• Log P: 2.6248655
• 摩尔折射率: 91.0598 cm^3
• 极化性: 35.298504 Å^3
• 极化表面积: 41.49 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: 2.94
• LOG S: -3.07
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7