5-(2,6-difluorophenoxymethyl)-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 430279
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N2O4/c20-13-4-1-5-14(21)18(13)26-11-12-10-15(22-27-12)19(24)23-8-2-6-16(23)17-7-3-9-25-17/h1,3-5,7,9-10,16H,2,6,8,11H2
• InChIKey: HDSUOQLARBVXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2,6-difluorophenoxy)methyl]-3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.044125
• LogD (pH = 7.4): 3.044125
• Log P: 3.044125
• 摩尔折射率: 91.6006 cm^3
• 极化性: 33.909992 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5