2-[4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)morpholin-3-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 568224
• 分子式: C17H23N5O6
• 平均质量: 393.39442
• 单一同位素质量: 393.16483348
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(CC(=O)NCCN2C(=O)OCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(=O)n(n1)C)NCCN1CCOC1=O
• InChI: InChI=1S/C17H23N5O6/c1-20-15(24)3-2-13(19-20)16(25)22-7-8-27-11-12(22)10-14(23)18-4-5-21-6-9-28-17(21)26/h2-3,12H,4-11H2,1H3,(H,18,23)
• InChIKey: MZUFOKODUJZROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)morpholin-3-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1-methyl-6-oxopyridazine-3-carbonyl)morpholin-3-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-{4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-morpholinyl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.296557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8069168
• LogD (pH = 7.4): -1.8069167
• Log P: -1.8069167
• 摩尔折射率: 96.9371 cm^3
• 极化性: 36.798798 Å^3
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.75
• LOG S: -0.17
• 极化表面积: 123.07 Å^2
• 可自由旋转的化学键: 6