4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}morpholine

• ChemBase编号: 679187
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1nc(OC(CN2CCOCC2)CCC=C)ccc1c1ccccc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O2/c1-2-3-9-18(16-23-12-14-24-15-13-23)25-20-11-10-19(21-22-20)17-7-5-4-6-8-17/h2,4-8,10-11,18H,1,3,9,12-16H2
• InChIKey: QJVSMKHUZSDLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}morpholine
• IUPAC传统名: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}morpholine
• 别名: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3054805
• LogD (pH = 7.4): 3.4836564
• Log P: 3.5700562
• 摩尔折射率: 100.5878 cm^3
• 极化性: 39.870216 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: 2.83
• LOG S: -3.08
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8