3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 227528
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ccc(cc1)OC)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-29-18-9-7-17(8-10-18)15-23-20(26)12-11-19-21(27)25(22(28)24-19)14-13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H,23,26)(H,24,28)/t19-/m0/s1
• InChIKey: GYOQAFUEGLFOPJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164283438
• PubChem CID: 71754657

理论计算性质

• Acid pKa: 11.857491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9857384
• LogD (pH = 7.4): 1.9857237
• Log P: 1.9857388
• 摩尔折射率: 108.3894 cm^3
• 极化性: 41.919292 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 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