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

• ChemBase编号: 406804
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: COCCC1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O4/c1-25-9-7-14-4-2-3-8-23(14)19(24)17-11-15(27-22-17)12-26-18-6-5-13(20)10-16(18)21/h5-6,10-11,14H,2-4,7-9,12H2,1H3
• InChIKey: CTMJVIBTTJLMSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7169583
• LogD (pH = 7.4): 2.7169583
• Log P: 2.7169583
• 摩尔折射率: 95.107 cm^3
• 极化性: 35.477562 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6