2-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 736175
• 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(Cc2c(c(ccc2F)OC)F)C1
• Canonical SMILES: COc1ccc(c(c1F)CN1CC(C1)c1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C18H17F2N3O/c1-24-16-7-6-13(19)12(17(16)20)10-23-8-11(9-23)18-21-14-4-2-3-5-15(14)22-18/h2-7,11H,8-10H2,1H3,(H,21,22)
• InChIKey: PAYZBZLWPVLXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-[1-(2,6-difluoro-3-methoxybenzyl)azetidin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.06552
• LogD (pH = 7.4): 3.0967634
• Log P: 3.1440778
• 摩尔折射率: 87.1341 cm^3
• 极化性: 34.14539 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4