2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 728463
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(no2)c2ccccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-19(25)11-16(13-20-22)24-9-7-23(8-10-24)14-17-12-18(21-26-17)15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: BUNGHXMFLBGQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(3-phenylisoxazol-5-yl)methyl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40560293
• LogD (pH = 7.4): 1.189375
• Log P: 1.4915413
• 摩尔折射率: 101.2982 cm^3
• 极化性: 38.572784 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4