2-(1-{[4-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 423750
• 分子式: C18H17F2N3O
• 平均质量: 329.3438864
• 单一同位素质量: 329.13396862
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC(C1)c1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C18H17F2N3O/c19-18(20)24-14-7-5-12(6-8-14)9-23-10-13(11-23)17-21-15-3-1-2-4-16(15)22-17/h1-8,13,18H,9-11H2,(H,21,22)
• InChIKey: UQKORQCHYFVBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[4-(difluoromethoxy)benzyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3745344
• LogD (pH = 7.4): 3.220328
• Log P: 3.7854323
• 摩尔折射率: 86.7102 cm^3
• 极化性: 34.212658 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.1
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5