1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 748143
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(C2N(C(=O)Cn3[nH]c(=O)ccc3=O)CCC2)c(onc1C)C
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C15H18N4O4/c1-9-15(10(2)23-17-9)11-4-3-7-18(11)14(22)8-19-13(21)6-5-12(20)16-19/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,20)
• InChIKey: APPAPTHGTAJKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.009511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98642945
• LogD (pH = 7.4): -0.9873219
• Log P: -0.9863772
• 摩尔折射率: 82.2553 cm^3
• 极化性: 30.321856 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.28
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3