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

• ChemBase编号: 690651
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2oc(cc2)C2OCCCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H26N4O3/c1-21-19(24)12-15(13-20-21)23-9-7-22(8-10-23)14-16-5-6-18(26-16)17-4-2-3-11-25-17/h5-6,12-13,17H,2-4,7-11,14H2,1H3
• InChIKey: VUDZZAWWLCCTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8050173
• LogD (pH = 7.4): 0.7098089
• Log P: 0.9400768
• 摩尔折射率: 100.8622 cm^3
• 极化性: 37.695034 Å^3
• 极化表面积: 61.52 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: 0.53
• LOG S: -2.26
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4