2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 649465
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=c1cc(cnn1Cc1onc(c1)C1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c24-19-11-16(22-9-5-2-6-10-22)13-20-23(19)14-17-12-18(21-25-17)15-7-3-1-4-8-15/h11-13,15H,1-10,14H2
• InChIKey: JRWAWWPATSNOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(3-cyclohexyl-5-isoxazolyl)methyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7065823
• LogD (pH = 7.4): 2.7065845
• Log P: 2.7065845
• 摩尔折射率: 98.4196 cm^3
• 极化性: 36.353104 Å^3
• 极化表面积: 61.94 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4