3-(1-{[4-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 315763
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(noc(c1)C)C1N(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H20N2O2/c1-14-12-17(20-23-14)18-4-2-10-21(18)13-15-6-8-16(9-7-15)19-5-3-11-22-19/h3,5-9,11-12,18H,2,4,10,13H2,1H3
• InChIKey: SIPAWSXVXIPQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• 别名: 3-{1-[4-(2-furyl)benzyl]pyrrolidin-2-yl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4843962
• LogD (pH = 7.4): 3.1721647
• Log P: 3.60992
• 摩尔折射率: 90.0962 cm^3
• 极化性: 35.497696 Å^3
• 极化表面积: 42.41 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: 3.01
• LOG S: -3.01
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4