2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 347981
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(CC(=O)N2CC(N3CCOCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H25N3O3/c1-12-15(13(2)22-17-12)10-16(20)19-5-3-4-14(11-19)18-6-8-21-9-7-18/h14H,3-11H2,1-2H3
• InChIKey: HJQKGLKLDYRODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0731467
• LogD (pH = 7.4): 0.1220549
• Log P: 0.21258911
• 摩尔折射率: 84.4692 cm^3
• 极化性: 32.095406 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -0.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3