N-[(3-methylphenyl)methyl]-2-[4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 574969
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1C(CC(=O)NCc2cc(ccc2)C)COCC1)C1=NNC(=O)CC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)C1=NNC(=O)CC1)NCc1cccc(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-3-2-4-14(9-13)11-20-18(25)10-15-12-27-8-7-23(15)19(26)16-5-6-17(24)22-21-16/h2-4,9,15H,5-8,10-12H2,1H3,(H,20,25)(H,22,24)
• InChIKey: ZMLIGWVAPQNEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-[4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(3-methylbenzyl)-2-{4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.642106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38859436
• LogD (pH = 7.4): 0.38857266
• Log P: 0.3885947
• 摩尔折射率: 98.6793 cm^3
• 极化性: 37.83583 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.59
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 5