5-[methyl(2-phenylethyl)amino]-2-[2-(morpholin-4-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 742542
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-21(8-7-16-5-3-2-4-6-16)17-13-18(24)23(20-14-17)15-19(25)22-9-11-26-12-10-22/h2-6,13-14H,7-12,15H2,1H3
• InChIKey: RSLJHVUOIPTFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[2-(morpholin-4-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[2-(morpholin-4-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[2-(4-morpholinyl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.571465
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51535285
• LogD (pH = 7.4): 0.5153531
• Log P: 0.5153531
• 摩尔折射率: 100.6941 cm^3
• 极化性: 37.484947 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6