2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 430344
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-10-4-17(23)21(19-12(10)3)7-16(22)18-15-9-24-8-13(15)6-14-5-11(2)20-25-14/h4-5,13,15H,6-9H2,1-3H3,(H,18,22)/t13-,15+/m1/s1
• InChIKey: HLWCRDAWXFJYJO-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.3158455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56402785
• LogD (pH = 7.4): -0.5640231
• Log P: -0.56402254
• 摩尔折射率: 91.2822 cm^3
• 极化性: 34.246334 Å^3
• 极化表面积: 97.03 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: 1
• Log P: -1.34
• LOG S: -1.89
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5