3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 217675
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-27-16-9-5-8-15(12-16)21-18(24)11-10-17-19(25)23(20(26)22-17)13-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,21,24)(H,22,26)/t17-/m0/s1
• InChIKey: VLSXKWMXRXZYPZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide

登记号

• PubChem SID: 164273585
• PubChem CID: 16407673

理论计算性质

• Acid pKa: 11.530911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9901725
• LogD (pH = 7.4): 1.9901412
• Log P: 1.9901729
• 摩尔折射率: 100.5802 cm^3
• 极化性: 38.23463 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 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