2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 504393
• 分子式: C17H14ClN3O4
• 平均质量: 359.76376
• 单一同位素质量: 359.06728362
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C17H14ClN3O4/c1-9-6-17(24)25-13-5-10(2)12(7-11(9)13)19-15(22)8-21-16(23)4-3-14(18)20-21/h3-7H,8H2,1-2H3,(H,19,22)
• InChIKey: IEKWRLUTTOTOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-(4,7-dimethyl-2-oxochromen-6-yl)acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.692999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.897864
• LogD (pH = 7.4): 1.8978422
• Log P: 1.8978642
• 摩尔折射率: 94.8172 cm^3
• 极化性: 34.461563 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 3