3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 623001
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c26-21(25-11-5-13-28-25)15-20-22(27)23-10-12-24(20)16-17-6-4-9-19(14-17)29-18-7-2-1-3-8-18/h1-4,6-9,14,20H,5,10-13,15-16H2,(H,23,27)
• InChIKey: QINKTHYQBYLDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2-isoxazolidinyl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.69169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1634415
• LogD (pH = 7.4): 1.7298725
• Log P: 1.7450211
• 摩尔折射率: 108.0675 cm^3
• 极化性: 42.252968 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.97
• LOG S: -2.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6