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

• ChemBase编号: 699850
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(=O)n(ncc1N1CCN(CC2(c3ccccc3)COCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)13-18(14-21-22)24-10-8-23(9-11-24)15-20(7-12-26-16-20)17-5-3-2-4-6-17/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: ZCCWXELRNZGNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(3-phenyltetrahydrofuran-3-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): -1.830418
• LogD (pH = 7.4): -0.09088164
• Log P: 1.0943764
• 摩尔折射率: 103.6335 cm^3
• 极化性: 38.892548 Å^3
• 极化表面积: 48.38 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: 1.38
• LOG S: -2.96
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4