4-({3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}methyl)morpholine

• ChemBase编号: 592275
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1nc(c2cc(CN3CCOCC3)ccc2)ccc1N1CCSCC1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c1-2-16(15-22-6-10-24-11-7-22)14-17(3-1)18-4-5-19(21-20-18)23-8-12-25-13-9-23/h1-5,14H,6-13,15H2
• InChIKey: QJEPDXKAAAZOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}methyl)morpholine
• 别名: 4-[3-(6-thiomorpholin-4-ylpyridazin-3-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1089133
• LogD (pH = 7.4): 2.4578037
• Log P: 2.5954356
• 摩尔折射率: 106.248 cm^3
• 极化性: 41.040882 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.51
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4