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

• ChemBase编号: 584835
• 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)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C24H26FN3O4/c1-16-20(26-23(32-16)17-8-9-19(25)22(14-17)31-3)15-27-10-12-28(13-11-27)24(29)18-6-4-5-7-21(18)30-2/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: ZHDLAOYUVRQZEA-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-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5174446
• LogD (pH = 7.4): 2.9096792
• Log P: 2.9178853
• 摩尔折射率: 129.1738 cm^3
• 极化性: 45.49465 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: -3.72
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4