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

• ChemBase编号: 558682
• 分子式: C19H22F2N2O5
• 平均质量: 396.3851864
• 单一同位素质量: 396.14967825
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O5/c1-25-8-9-26-14-4-6-23(7-5-14)19(24)17-11-15(28-22-17)12-27-18-3-2-13(20)10-16(18)21/h2-3,10-11,14H,4-9,12H2,1H3
• InChIKey: IQVSPACJTVMDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7080514
• LogD (pH = 7.4): 1.7080514
• Log P: 1.7080514
• 摩尔折射率: 96.9049 cm^3
• 极化性: 36.23472 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -3.83
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7