2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 646571
• 分子式: C18H11N5O
• 平均质量: 313.31284
• 单一同位素质量: 313.09636
• SMILES: n1c([nH]c2c1cc(C#N)cc2)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C18H11N5O/c19-11-12-2-7-15-16(10-12)23-17(22-15)13-3-5-14(6-4-13)24-18-20-8-1-9-21-18/h1-10H,(H,22,23)
• InChIKey: XCBNLMVLJFIBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.215724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.342685
• LogD (pH = 7.4): 3.395159
• Log P: 3.3959334
• 摩尔折射率: 98.6428 cm^3
• 极化性: 35.3058 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 3