ethyl 2-(1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 723531
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-26-17(25)11-18(8-6-5-7-9-18)20-15(23)13-22-16(24)10-14(12-19-22)21(2)3/h10,12H,4-9,11,13H2,1-3H3,(H,20,23)
• InChIKey: GOMDEEZEDIXOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}cyclohexyl)acetate
• 别名: ethyl [1-({[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 14.317945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4377803
• LogD (pH = 7.4): 0.43778044
• Log P: 0.43778047
• 摩尔折射率: 98.5608 cm^3
• 极化性: 37.293705 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8