2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 637730
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)CCN(c2c(C#N)ccc(n2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H24N4O/c1-3-19-15-24(21-18(13-22)10-9-16(2)23-21)12-11-20(26)25(19)14-17-7-5-4-6-8-17/h4-10,19H,3,11-12,14-15H2,1-2H3
• InChIKey: ZPBTYJRPTQSOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-6-methylpyridine-3-carbonitrile
• 别名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.288334
• LogD (pH = 7.4): 3.2929332
• Log P: 3.2929924
• 摩尔折射率: 102.9423 cm^3
• 极化性: 38.97219 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.7
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4