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

• ChemBase编号: 586819
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-20(15-26-13-12-24-22(27)23(26,2)3)25-21(28-16)17-8-7-11-19(14-17)29-18-9-5-4-6-10-18/h4-11,14H,12-13,15H2,1-3H3,(H,24,27)
• InChIKey: NJWHVXWYBZAREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0067358
• LogD (pH = 7.4): 3.3797398
• Log P: 3.3873465
• 摩尔折射率: 121.3217 cm^3
• 极化性: 43.57109 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: 4.67
• LOG S: -3.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5