2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 517255
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N1CC(COc2cc(ccc2)C)CCC1)Cc1onc(c1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-5-3-7-17(9-14)23-13-16-6-4-8-21(12-16)19(22)11-18-10-15(2)20-24-18/h3,5,7,9-10,16H,4,6,8,11-13H2,1-2H3
• InChIKey: RIIAUSMIONBOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3351057
• LogD (pH = 7.4): 2.3351104
• Log P: 2.3351104
• 摩尔折射率: 92.6368 cm^3
• 极化性: 35.324013 Å^3
• 极化表面积: 55.57 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: 2.75
• LOG S: -3.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5