4-{6-[4-(1-ethoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine

• ChemBase编号: 324654
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1nc(c2ccc(cc2)C(OCC)C)ccc1N1CCSCC1
• Canonical SMILES: CCOC(c1ccc(cc1)c1ccc(nn1)N1CCSCC1)C
• InChI: InChI=1S/C18H23N3OS/c1-3-22-14(2)15-4-6-16(7-5-15)17-8-9-18(20-19-17)21-10-12-23-13-11-21/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: BYDAIEDZDCFZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(1-ethoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(1-ethoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
• 别名: 4-{6-[4-(1-ethoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.51618
• LogD (pH = 7.4): 3.521629
• Log P: 3.521699
• 摩尔折射率: 99.3653 cm^3
• 极化性: 38.40637 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5