5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 748270
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C22H24N4O3/c1-3-18-14-25(22(29)19-11-17(12-23)21(28)24-15(19)2)10-9-20(27)26(18)13-16-7-5-4-6-8-16/h4-8,11,18H,3,9-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: RTOUIBWOXPANSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.04

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.8751993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93785566
• LogD (pH = 7.4): 0.45585525
• Log P: 0.95370775
• 摩尔折射率: 110.5188 cm^3
• 极化性: 41.333954 Å^3
• 极化表面积: 93.51 Å^2