N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 500812
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(nc(ccc1=O)C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cn1nc(C)ccc1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O3/c1-14-6-4-7-15(2)20(14)28-21-17(8-5-11-22-21)12-23-18(26)13-25-19(27)10-9-16(3)24-25/h4-11H,12-13H2,1-3H3,(H,23,26)
• InChIKey: ITIRIAFSQTXTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-6-oxopyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7749195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4498186
• LogD (pH = 7.4): 2.4498825
• Log P: 2.4498835
• 摩尔折射率: 107.23 cm^3
• 极化性: 40.201305 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6