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

• ChemBase编号: 322367
• 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)CN1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-21(26)23-11-12-25(15)14-20-16(2)27-22(24-20)17-7-6-10-19(13-17)28-18-8-4-3-5-9-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: QXCXRBBMHSKMBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.71834
• LogD (pH = 7.4): 2.9506433
• Log P: 2.9545808
• 摩尔折射率: 116.6084 cm^3
• 极化性: 41.728382 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: 3.12
• LOG S: -4.62
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5