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

• ChemBase编号: 679814
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1nc(OC(CN2CCCOCC2)CCC=C)ccc1c1ccccc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)c1ccccc1)CN1CCOCCC1
• InChI: InChI=1S/C21H27N3O2/c1-2-3-10-19(17-24-13-7-15-25-16-14-24)26-21-12-11-20(22-23-21)18-8-5-4-6-9-18/h2,4-6,8-9,11-12,19H,1,3,7,10,13-17H2
• InChIKey: OVRRWDZMNRSHCP-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}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• 别名: 4-{2-[(6-phenylpyridazin-3-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): 1.0093687
• LogD (pH = 7.4): 2.7834048
• Log P: 3.6300159
• 摩尔折射率: 105.4532 cm^3
• 极化性: 41.716072 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: 4.11
• LOG S: -4.28
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8