2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one

• ChemBase编号: 641663
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CC(C1)O)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N1CC(C1)O
• InChI: InChI=1S/C16H21N3O2/c1-3-13(16(21)18-9-11(20)10-18)19-14-8-6-5-7-12(14)17-15(19)4-2/h5-8,11,13,20H,3-4,9-10H2,1-2H3
• InChIKey: RXFIFGUMEBLSEF-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-hydroxyazetidin-1-yl)butan-1-one
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
• 别名: 1-[2-(2-ethyl-1H-benzimidazol-1-yl)butanoyl]-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.755651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1744784
• LogD (pH = 7.4): 1.6999557
• Log P: 1.7146002
• 摩尔折射率: 79.6444 cm^3
• 极化性: 32.234436 Å^3
• 极化表面积: 58.36 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: 1.83
• LOG S: -2.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4