2-(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 696910
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(oc(cc1)CN1CCN(Cc2cnccc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H24N4O/c24-15-20-6-1-2-7-22(20)23-9-8-21(28-23)18-27-12-4-11-26(13-14-27)17-19-5-3-10-25-16-19/h1-3,5-10,16H,4,11-14,17-18H2
• InChIKey: GNKXXRHSAGQYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30108914
• LogD (pH = 7.4): 1.4291234
• Log P: 2.8120918
• 摩尔折射率: 111.0981 cm^3
• 极化性: 43.9362 Å^3
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.56
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 5