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

• ChemBase编号: 547189
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H18F2N2O4/c1-23-8-11-5-6-21(7-11)17(22)13-9-25-15(20-13)10-24-14-4-2-3-12(18)16(14)19/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: QOWVGXLNZVTFPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5431271
• LogD (pH = 7.4): 1.5431271
• Log P: 1.5431271
• 摩尔折射率: 84.6965 cm^3
• 极化性: 31.83881 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: 0.32
• LOG S: -3.84
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5