1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane

• ChemBase编号: 601026
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC(Oc2nccnc2)CCC=C)CCN(CCC1)C
• Canonical SMILES: C=CCCC(Oc1nccnc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C16H26N4O/c1-3-4-6-15(21-16-13-17-7-8-18-16)14-20-10-5-9-19(2)11-12-20/h3,7-8,13,15H,1,4-6,9-12,14H2,2H3
• InChIKey: XNJFHBQTXHRJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane
• 别名: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9807047
• LogD (pH = 7.4): -0.3474465
• Log P: 1.4246578
• 摩尔折射率: 85.6444 cm^3
• 极化性: 33.40219 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: 2.2
• LOG S: -2.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7