N-[3-(3-ethylphenoxy)propyl]-N-methylpyridazine-3-carboxamide

• ChemBase编号: 705246
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1nnccc1)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cccnn1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-14-7-4-8-15(13-14)22-12-6-11-20(2)17(21)16-9-5-10-18-19-16/h4-5,7-10,13H,3,6,11-12H2,1-2H3
• InChIKey: SYFHTXRGXMVJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methylpyridazine-3-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methylpyridazine-3-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methylpyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.121644
• LogD (pH = 7.4): 2.1216455
• Log P: 2.1216457
• 摩尔折射率: 87.324 cm^3
• 极化性: 32.627087 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.07
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7