7-methyl-2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole

• ChemBase编号: 335518
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: c1([nH]c2c(n1)cccc2C)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C18H14N4O/c1-12-4-2-5-15-16(12)22-17(21-15)13-6-8-14(9-7-13)23-18-19-10-3-11-20-18/h2-11H,1H3,(H,21,22)
• InChIKey: NHJHNRAMSIACFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[4-(pyrimidin-2-yloxy)phenyl]-3H-1,3-benzodiazole
• 别名: 7-methyl-2-[4-(pyrimidin-2-yloxy)phenyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.891621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6472538
• LogD (pH = 7.4): 4.0443516
• Log P: 4.0532584
• 摩尔折射率: 97.9624 cm^3
• 极化性: 35.26061 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.66
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3