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

• ChemBase编号: 865248
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1nc(c2cc(C(OC)C)ccc2)ccc1N1CCSCC1
• Canonical SMILES: COC(c1cccc(c1)c1ccc(nn1)N1CCSCC1)C
• InChI: InChI=1S/C17H21N3OS/c1-13(21-2)14-4-3-5-15(12-14)16-6-7-17(19-18-16)20-8-10-22-11-9-20/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: JEMALUNJVIFEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
• IUPAC传统名: 4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
• 别名: 4-{6-[3-(1-methoxyethyl)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): 3.1594799
• LogD (pH = 7.4): 3.1648226
• Log P: 3.164891
• 摩尔折射率: 94.6167 cm^3
• 极化性: 36.561203 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.18
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4