{1-[3-(6-methoxypyridazin-3-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 762458
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1nc(ccc1c1cc(C(N(C)C)C)ccc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C15H19N3O/c1-11(18(2)3)12-6-5-7-13(10-12)14-8-9-15(19-4)17-16-14/h5-11H,1-4H3
• InChIKey: HISMQDMWPTZNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(6-methoxypyridazin-3-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[3-(6-methoxypyridazin-3-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[3-(6-methoxypyridazin-3-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7157331
• LogD (pH = 7.4): 0.7237446
• Log P: 2.6036372
• 摩尔折射率: 78.2668 cm^3
• 极化性: 30.951405 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.94
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4