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

• ChemBase编号: 228227
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1occc1)CCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C20H23N3O4/c24-18(21-12-10-16-7-4-14-27-16)9-8-17-19(25)23(20(26)22-17)13-11-15-5-2-1-3-6-15/h1-7,14,17H,8-13H2,(H,21,24)(H,22,26)/t17-/m0/s1
• InChIKey: ATVVABVTYLEEML-KRWDZBQOSA-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-[2-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(furan-2-yl)ethyl]propanamide

登记号

• PubChem SID: 164284137
• PubChem CID: 71755342

理论计算性质

• Acid pKa: 11.531518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2636157
• LogD (pH = 7.4): 1.2635847
• Log P: 1.2636164
• 摩尔折射率: 99.1825 cm^3
• 极化性: 38.132103 Å^3
• 极化表面积: 91.65 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