3-(3-fluorophenyl)-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 461702
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C26H24FN3O3/c1-16-22(15-30-13-12-28-25(31)24(30)17-6-5-7-18(27)14-17)29-26(33-16)21-10-11-23(32-2)20-9-4-3-8-19(20)21/h3-11,14,24H,12-13,15H2,1-2H3,(H,28,31)
• InChIKey: DJKIQQUNOSUNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.190417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7404437
• LogD (pH = 7.4): 3.7957122
• Log P: 3.796466
• 摩尔折射率: 133.3614 cm^3
• 极化性: 48.823208 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.88
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4