1-[4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 417498
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C24H26FN3O3/c1-16(29)18-4-7-20(8-5-18)28-12-10-27(11-13-28)15-22-17(2)31-24(26-22)19-6-9-21(25)23(14-19)30-3/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: LTHSEHVNVPAIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7201219
• LogD (pH = 7.4): 3.420402
• Log P: 3.4432554
• 摩尔折射率: 128.6702 cm^3
• 极化性: 44.993923 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5