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

• ChemBase编号: 757940
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)CC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-18(2,22-7-9-23-10-8-22)13-21-11-14(12-21)17-19-15-5-3-4-6-16(15)20-17/h3-6,14H,7-13H2,1-2H3,(H,19,20)
• InChIKey: QFYNFKPNAHPPHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.15355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3595045
• LogD (pH = 7.4): 0.5774528
• Log P: 1.7891679
• 摩尔折射率: 91.7761 cm^3
• 极化性: 37.13403 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.99
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4