2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 335151
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1onc(c1)C
• InChI: InChI=1S/C15H23N3O2/c1-11-7-14(20-16-11)8-15(19)17-9-13(10-17)18-6-4-3-5-12(18)2/h7,12-13H,3-6,8-10H2,1-2H3
• InChIKey: GTFZOYPWMSCNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 2-methyl-1-{1-[(3-methyl-5-isoxazolyl)acetyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5573069
• LogD (pH = 7.4): 0.19744678
• Log P: 0.84114814
• 摩尔折射率: 77.1733 cm^3
• 极化性: 29.61835 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3