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

• ChemBase编号: 845523
• 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(c2cc(OC)ccc2)CCC1)c1cocc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C20H22N2O3/c1-14-18(21-20(25-14)16-8-10-24-13-16)12-22-9-4-7-19(22)15-5-3-6-17(11-15)23-2/h3,5-6,8,10-11,13,19H,4,7,9,12H2,1-2H3
• InChIKey: FFRSNBPGOFNKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1539385
• LogD (pH = 7.4): 2.8591735
• Log P: 3.3349493
• 摩尔折射率: 105.8396 cm^3
• 极化性: 37.33281 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.62
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4