N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide

• ChemBase编号: 614720
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C15H19N5O4/c21-11-6-7-14(23)20(18-11)9-12(22)16-8-13-17-15(19-24-13)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H,16,22)(H,18,21)
• InChIKey: ZUGUFCSJIWALBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)acetamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.50089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.353658
• LogD (pH = 7.4): 0.3505649
• Log P: 0.35369763
• 摩尔折射率: 84.7339 cm^3
• 极化性: 31.402943 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.75
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 5