5-(1H-indol-3-ylmethyl)-3-phenylimidazolidine-2,4-dione

• ChemBase编号: 189404
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: N1(C(=O)NC(C1=O)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15N3O2/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)20-18(23)21(17)13-6-2-1-3-7-13/h1-9,11,16,19H,10H2,(H,20,23)
• InChIKey: FJKSHOVPJSXKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-3-ylmethyl)-3-phenylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1H-indol-3-ylmethyl)-3-phenylimidazolidine-2,4-dione

登记号

• PubChem SID: 164245314
• PubChem CID: 4359895

理论计算性质

• Acid pKa: 13.117893
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7552667
• LogD (pH = 7.4): 2.7552657
• Log P: 2.7552667
• 摩尔折射率: 85.9198 cm^3
• 极化性: 34.164143 Å^3
• 极化表面积: 65.2 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