2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 708261
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CC(C1)c1cnccc1)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)N1CC(C1)c1cccnc1)CC)cccc2
• InChI: InChI=1S/C21H24N4O/c1-3-18(25-19-10-6-5-9-17(19)23-20(25)4-2)21(26)24-13-16(14-24)15-8-7-11-22-12-15/h5-12,16,18H,3-4,13-14H2,1-2H3
• InChIKey: BHDAZAUFLSVLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• 别名: 2-ethyl-1-(1-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}propyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1756055
• LogD (pH = 7.4): 2.7845013
• Log P: 2.80035
• 摩尔折射率: 100.9018 cm^3
• 极化性: 40.3305 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.09
• LOG S: -3.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5