N,N-dimethyl-3-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzamide

• ChemBase编号: 778414
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1n(c(=O)ccc1c1cc(C(=O)N(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C14H15N3O2/c1-16(2)14(19)11-6-4-5-10(9-11)12-7-8-13(18)17(3)15-12/h4-9H,1-3H3
• InChIKey: IHQLRHQNIUHNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzamide
• IUPAC传统名: N,N-dimethyl-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
• 别名: N,N-dimethyl-3-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88155085
• LogD (pH = 7.4): 0.8815511
• Log P: 0.8815511
• 摩尔折射率: 74.4719 cm^3
• 极化性: 27.010494 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2