(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 119671
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N[C@H](C(=O)N1c1ccc2c(c1)OCCO2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O4/c24-19-16(9-12-11-21-15-4-2-1-3-14(12)15)22-20(25)23(19)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,21H,7-9H2,(H,22,25)/t16-/m0/s1
• InChIKey: LSPKXTPMGZZIKV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• 别名: (S)-5-((1H-indol-3-yl)methyl)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)imidazolidine-2,4-dione

登记号

• PubChem SID: 162107724
• PubChem CID: 6569024

理论计算性质

• Acid pKa: 13.117885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2683992
• LogD (pH = 7.4): 2.2683983
• Log P: 2.2683992
• 摩尔折射率: 96.8772 cm^3
• 极化性: 38.466335 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 3
• 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