4-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazin-3-yl)thiomorpholine

• ChemBase编号: 530108
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: n1c(N2CCSCC2)ccc(n1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N1CCSCC1)CN1CCCC1
• InChI: InChI=1S/C18H28N4OS/c1-2-3-6-16(15-21-9-4-5-10-21)23-18-8-7-17(19-20-18)22-11-13-24-14-12-22/h2,7-8,16H,1,3-6,9-15H2
• InChIKey: IYTJRPMUQSKCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.01959799
• LogD (pH = 7.4): 1.5293645
• Log P: 3.2249386
• 摩尔折射率: 104.3923 cm^3
• 极化性: 39.035015 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: 2.75
• LOG S: -3.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8