2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(morpholin-4-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 581293
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CC(C1)N1CCOCC1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c1-3-17(24-18-8-6-5-7-16(18)21-19(24)4-2)20(25)23-13-15(14-23)22-9-11-26-12-10-22/h5-8,15,17H,3-4,9-14H2,1-2H3
• InChIKey: STPQXLCFHVMQGC-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-(morpholin-4-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-[3-(morpholin-4-yl)azetidin-1-yl]butan-1-one
• 别名: 2-ethyl-1-(1-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}propyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4202799
• LogD (pH = 7.4): 2.1860888
• Log P: 2.2048464
• 摩尔折射率: 100.4457 cm^3
• 极化性: 40.474983 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5