3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 218924
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc2c(OCCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5/c25-19(22-15-6-8-17-18(12-15)29-11-10-28-17)9-7-16-20(26)24(21(27)23-16)13-14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11,13H2,(H,22,25)(H,23,27)/t16-/m0/s1
• InChIKey: AJVOYVVQZBRJTM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

登记号

• PubChem SID: 164274834
• PubChem CID: 16408864

理论计算性质

• Acid pKa: 11.320028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.660976
• LogD (pH = 7.4): 1.660925
• Log P: 1.6609766
• 摩尔折射率: 105.0744 cm^3
• 极化性: 40.053837 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 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