1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 413768
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H25N3O5/c1-15-17(23-21(30-15)16-6-7-18(27-2)20(13-16)28-3)14-24-8-10-25(11-9-24)22(26)19-5-4-12-29-19/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: IONXESWWCOXTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5350302
• LogD (pH = 7.4): 1.8300105
• Log P: 1.8354299
• 摩尔折射率: 121.3483 cm^3
• 极化性: 42.714325 Å^3
• 极化表面积: 81.18 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: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.57
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4