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

• ChemBase编号: 582594
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1cocc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccoc1
• InChI: InChI=1S/C20H22N2O3/c1-14-17(21-20(25-14)15-9-11-24-13-15)12-22-10-5-7-18(22)16-6-3-4-8-19(16)23-2/h3-4,6,8-9,11,13,18H,5,7,10,12H2,1-2H3
• InChIKey: RUKWJBOGWZUHSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.9446754
• Log P: 3.3349493
• 摩尔折射率: 105.8396 cm^3
• 极化性: 37.33304 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2832048

Provided by Chembridge

• Log P: 3.46
• LOG S: -2.53
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0