1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine

• ChemBase编号: 460647
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H18F2N2O3/c1-11-4-3-7-21(8-11)17(22)13-9-24-15(20-13)10-23-14-6-2-5-12(18)16(14)19/h2,5-6,9,11H,3-4,7-8,10H2,1H3
• InChIKey: VAVDAPURSUGQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine
• IUPAC传统名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine
• 别名: 1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.739691
• LogD (pH = 7.4): 2.739691
• Log P: 2.739691
• 摩尔折射率: 82.7164 cm^3
• 极化性: 31.079842 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4