N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 771012
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H17N3O4/c1-12-5-6-15(25-12)13-3-2-4-14(11-13)18(24)19-9-10-21-17(23)8-7-16(22)20-21/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,22)
• InChIKey: YBENQWOCFPSILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.306468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79277986
• LogD (pH = 7.4): 0.7923091
• Log P: 0.792786
• 摩尔折射率: 92.289 cm^3
• 极化性: 35.249638 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5