1-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazin-3-yl)azepane

• ChemBase编号: 442241
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1c(N2CCCCCC2)ccc(n1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N1CCCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-3-10-18(17-23-13-8-9-14-23)25-20-12-11-19(21-22-20)24-15-6-4-5-7-16-24/h2,11-12,18H,1,3-10,13-17H2
• InChIKey: BXEMOOUJYXQXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazin-3-yl)azepane
• IUPAC传统名: 1-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazin-3-yl)azepane
• 别名: 1-(6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridazin-3-yl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9139766
• LogD (pH = 7.4): 2.462742
• Log P: 4.158715
• 摩尔折射率: 105.7752 cm^3
• 极化性: 39.65985 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8