4-(naphthalen-1-ylmethyl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 599924
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-19(23-10-4-12-26-23)13-18-20(25)21-9-11-22(18)14-16-7-3-6-15-5-1-2-8-17(15)16/h1-3,5-8,18H,4,9-14H2,(H,21,25)
• InChIKey: QQXPCQOKAXQUOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21607307
• LogD (pH = 7.4): 1.1053513
• Log P: 1.2342107
• 摩尔折射率: 98.2769 cm^3
• 极化性: 39.419643 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -1.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4