2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 818181
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-13-20-15(12-25-13)11-17(23)19-9-10-22-18(24)8-7-16(21-22)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,23)
• InChIKey: KMSCBRQLCYKWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.07676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6061112
• LogD (pH = 7.4): 1.6074519
• Log P: 1.6074691
• 摩尔折射率: 96.9927 cm^3
• 极化性: 36.374557 Å^3
• 极化表面积: 74.66 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: 0.26
• LOG S: -3.32
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6