1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 508158
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H26FN3O4/c1-16-21(26-23(32-16)17-7-8-20(25)22(14-17)31-3)15-27-9-11-28(12-10-27)24(29)18-5-4-6-19(13-18)30-2/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: ABSWKZDMVKRPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.481214
• LogD (pH = 7.4): 2.908506
• Log P: 2.9178853
• 摩尔折射率: 129.1738 cm^3
• 极化性: 45.492615 Å^3
• 极化表面积: 68.04 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: 3.31
• LOG S: -3.61
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4