4-benzyl-3-ethyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4-diazepan-5-one

• ChemBase编号: 426623
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCN(C(=O)CCC2=NNC(=O)CC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C21H28N4O3/c1-2-18-15-24(20(27)11-9-17-8-10-19(26)23-22-17)13-12-21(28)25(18)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3,(H,23,26)
• InChIKey: YYLKLRSRVKJJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8903518
• LogD (pH = 7.4): 0.8904103
• Log P: 0.89042383
• 摩尔折射率: 105.8623 cm^3
• 极化性: 40.861267 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6