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

• ChemBase编号: 669777
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-20(14-25-12-11-24(2)21(26)15-25)23-22(27-16)17-7-6-10-19(13-17)28-18-8-4-3-5-9-18/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: YUGLQUCSAGEYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4102898
• LogD (pH = 7.4): 2.6063216
• Log P: 2.6094925
• 摩尔折射率: 117.0112 cm^3
• 极化性: 41.728382 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 3.68
• LOG S: -5.09
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5