1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(methoxymethyl)piperidine

• ChemBase编号: 402137
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(C(=O)N2C(COC)CCCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: COCC1CCCCN1C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N2O4/c1-24-10-12-4-2-3-7-22(12)18(23)17-9-14(26-21-17)11-25-13-5-6-15(19)16(20)8-13/h5-6,8-9,12H,2-4,7,10-11H2,1H3
• InChIKey: ZPPASGFOZUQEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(methoxymethyl)piperidine
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6569984
• LogD (pH = 7.4): 2.6569984
• Log P: 2.6569984
• 摩尔折射率: 90.2416 cm^3
• 极化性: 33.6575 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5