methyl 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 761242
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H14N4O3/c1-25-18(24)13-5-8-15-16(11-13)23-17(22-15)12-3-6-14(7-4-12)26-19-20-9-2-10-21-19/h2-11H,1H3,(H,22,23)
• InChIKey: JCEMZSWLFYCAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-1,3-benzodiazole-6-carboxylate
• IUPAC传统名: methyl 2-[4-(pyrimidin-2-yloxy)phenyl]-3H-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[4-(pyrimidin-2-yloxy)phenyl]-1H-benzimidazole-6-carboxylate

理论计算性质

JChem

• Acid pKa: 9.720142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4798257
• LogD (pH = 7.4): 3.5406308
• Log P: 3.543314
• 摩尔折射率: 104.9465 cm^3
• 极化性: 37.87881 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.64
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5