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

• ChemBase编号: 836795
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(oc(c1CN1CC(c2c(ccc(c2)OC)OC)CC1)C)c1occc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1nc(oc1C)c1ccco1)OC
• InChI: InChI=1S/C21H24N2O4/c1-14-18(22-21(27-14)20-5-4-10-26-20)13-23-9-8-15(12-23)17-11-16(24-2)6-7-19(17)25-3/h4-7,10-11,15H,8-9,12-13H2,1-3H3
• InChIKey: UBUYYYFJQBQPIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39357528
• LogD (pH = 7.4): 2.151342
• Log P: 2.8118157
• 摩尔折射率: 112.4641 cm^3
• 极化性: 39.78531 Å^3
• 极化表面积: 60.87 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.27
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 4