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

• ChemBase编号: 327604
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C)OC
• InChI: InChI=1S/C22H25N3O5/c1-15-18(23-21(30-15)17-13-16(27-2)6-7-19(17)28-3)14-24-8-10-25(11-9-24)22(26)20-5-4-12-29-20/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: XFSGKMVVUVLIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(2,5-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): 1.5599494
• LogD (pH = 7.4): 1.8306127
• Log P: 1.8354299
• 摩尔折射率: 121.3483 cm^3
• 极化性: 42.71899 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: 1.75
• LOG S: -2.56
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4