2-{1-[(5-ethylfuran-2-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 467170
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N3O/c1-2-13-7-8-14(21-13)11-20-9-12(10-20)17-18-15-5-3-4-6-16(15)19-17/h3-8,12H,2,9-11H2,1H3,(H,18,19)
• InChIKey: XCGHOYPBWIKMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-ethylfuran-2-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-ethylfuran-2-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-ethyl-2-furyl)methyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49799848
• LogD (pH = 7.4): 2.31222
• Log P: 2.7986755
• 摩尔折射率: 82.3027 cm^3
• 极化性: 32.81228 Å^3
• 极化表面积: 45.06 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: 2.99
• LOG S: -2.8
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4