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

• ChemBase编号: 567198
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c1-19-25(28-27(33-19)24-12-6-9-21-8-3-4-11-23(21)24)17-29-13-14-30(26(31)18-29)16-20-7-5-10-22(15-20)32-2/h3-12,15H,13-14,16-18H2,1-2H3
• InChIKey: OSRJILNJEQDJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4319577
• LogD (pH = 7.4): 3.661607
• Log P: 3.665484
• 摩尔折射率: 138.2964 cm^3
• 极化性: 51.050884 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: 4.84
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5