2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase编号: 692713
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H20N4O/c1-15-13-17(7-8-21-15)22-9-4-10-23(12-11-22)19(24)18-6-3-2-5-16(18)14-20/h2-3,5-8,13H,4,9-12H2,1H3
• InChIKey: ASRWDSCLXSVJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile
• 别名: 2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3912951
• LogD (pH = 7.4): 0.58624274
• Log P: 1.8392317
• 摩尔折射率: 94.5 cm^3
• 极化性: 35.066093 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2