2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 419144
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H20N4O3/c1-13-9-18(24)23(20-14(13)2)12-19(25)22(3)11-16-10-17(21-26-16)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
• InChIKey: AZKXVPACJHLQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.58198
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4828167
• LogD (pH = 7.4): 1.482817
• Log P: 1.482817
• 摩尔折射率: 98.0877 cm^3
• 极化性: 37.84936 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.17
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5