2-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 639353
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H22N4O4/c1-14-6-7-17(24)23(20-14)13-19(26)22-9-8-21(18(25)12-22)11-15-4-3-5-16(10-15)27-2/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: JKYWJDAPDZSQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-6-methylpyridazin-3-one
• 别名: 2-{2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.51444
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.441159
• LogD (pH = 7.4): -0.44115898
• Log P: -0.44115898
• 摩尔折射率: 99.8413 cm^3
• 极化性: 37.646812 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -0.58
• LOG S: -2.71
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5