4-benzyl-3-ethyl-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 773336
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-16-14-23(20(27)17-9-10-18(25)22(2)21-17)12-11-19(26)24(16)13-15-7-5-4-6-8-15/h4-10,16H,3,11-14H2,1-2H3
• InChIKey: RPTXBHOEMJWYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-methyl-6-oxopyridazine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3742331
• LogD (pH = 7.4): 1.3742332
• Log P: 1.3742332
• 摩尔折射率: 102.7306 cm^3
• 极化性: 38.779533 Å^3
• 极化表面积: 73.29 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: 0.18
• LOG S: -3.35
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4