2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 438668
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N4O3/c1-22-19(25)13-17(14-21-22)23-7-9-24(10-8-23)20(26)16-6-11-27-18-5-3-2-4-15(18)12-16/h2-5,13-14,16H,6-12H2,1H3
• InChIKey: VYXPSERNEAKFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)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): 0.8670295
• LogD (pH = 7.4): 0.8670309
• Log P: 0.8670309
• 摩尔折射率: 103.5021 cm^3
• 极化性: 38.65827 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2