2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 611858
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCN1CCOC1=O
• InChI: InChI=1S/C22H26N4O4/c27-20(23-8-10-25-12-13-30-22(25)29)14-19-21(28)24-9-11-26(19)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,19H,8-15H2,(H,23,27)(H,24,28)
• InChIKey: QLESOCFUWHZADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.102087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.940588
• LogD (pH = 7.4): 0.48807368
• Log P: 0.664302
• 摩尔折射率: 111.0785 cm^3
• 极化性: 44.31305 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -0.91
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7