4-(1-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}ethyl)morpholine

• ChemBase编号: 410846
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1nc(c2ccc(C(N3CCOCC3)C)cc2)ccc1N1CCSCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)N1CCSCC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4OS/c1-16(23-8-12-25-13-9-23)17-2-4-18(5-3-17)19-6-7-20(22-21-19)24-10-14-26-15-11-24/h2-7,16H,8-15H2,1H3
• InChIKey: BIGDADNJAQUKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}ethyl)morpholine
• 别名: 4-{1-[4-(6-thiomorpholin-4-ylpyridazin-3-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0734098
• LogD (pH = 7.4): 2.6903412
• Log P: 3.0120106
• 摩尔折射率: 110.6668 cm^3
• 极化性: 42.885315 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: 1.19
• LOG S: -1.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4