2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 375261
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)COCc2nc3c([nH]2)cc(cc3)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-13-4-5-16-17(7-13)22-18(21-16)11-25-12-19(24)23-9-15(10-23)14-3-2-6-20-8-14/h2-8,15H,9-12H2,1H3,(H,21,22)
• InChIKey: QBZWCQYONCFJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 6-methyl-2-({2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9286723
• LogD (pH = 7.4): 1.1213044
• Log P: 1.1241513
• 摩尔折射率: 93.8549 cm^3
• 极化性: 37.318123 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5