methyl 2-{1-[(4-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 191201
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: N1(C(=O)Nc2ccc(cc2)OC)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C15H19N3O5/c1-22-11-5-3-10(4-6-11)17-15(21)18-8-7-16-14(20)12(18)9-13(19)23-2/h3-6,12H,7-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: UCOQLQATWYYVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(4-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(4-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

登记号

• PubChem SID: 164247111
• PubChem CID: 4516374

理论计算性质

• Acid pKa: 13.407808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.036870286
• LogD (pH = 7.4): -0.036870666
• Log P: -0.03687028
• 摩尔折射率: 81.9872 cm^3
• 极化性: 31.26523 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds