6-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 859641
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C21H28N4O2/c26-20-11-9-19(22-23-20)10-12-21(27)25-15-5-14-24(16-17-25)13-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,11H,4-5,8,10,12-17H2,(H,23,26)
• InChIKey: ZWGXPKBQTWPEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Log P: 1.4139508
• 摩尔折射率: 107.8304 cm^3
• 极化性: 40.846966 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.507936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.404779
• LogD (pH = 7.4): 0.3308466

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1