N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyridazine-4-carboxamide

• ChemBase编号: 816740
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N(C(=O)c1cnncc1)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccnnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-16-6-5-7-17(12-16)14-24(21(25)18-10-11-22-23-13-18)15-19-8-3-4-9-20(19)26-2/h3-13H,14-15H2,1-2H3
• InChIKey: PRCNAXUNLICOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyridazine-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.878486
• LogD (pH = 7.4): 2.878492
• Log P: 2.878492
• 摩尔折射率: 103.3658 cm^3
• 极化性: 38.5269 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6