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

• ChemBase编号: 218944
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1c(cc(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O5/c1-28-15-8-9-16(18(12-15)29-2)22-19(25)11-10-17-20(26)24(21(27)23-17)13-14-6-4-3-5-7-14/h3-9,12,17H,10-11,13H2,1-2H3,(H,22,25)(H,23,27)/t17-/m0/s1
• InChIKey: PKKILSOFPUPLQF-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274854
• PubChem CID: 16408881

理论计算性质

• Acid pKa: 11.4245615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.832501
• LogD (pH = 7.4): 1.8324611
• Log P: 1.8325016
• 摩尔折射率: 107.0434 cm^3
• 极化性: 40.772034 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 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