N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 627983
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O3/c1-15-6-5-7-16(12-15)13-24(14-17-8-3-4-9-19(17)27-2)21(26)18-10-11-20(25)23-22-18/h3-12H,13-14H2,1-2H3,(H,23,25)
• InChIKey: APPQXGNRVWSAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6962805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1077778
• LogD (pH = 7.4): 3.1058629
• Log P: 3.1078024
• 摩尔折射率: 104.5775 cm^3
• 极化性: 39.26381 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6