3-[2-(1H-indol-3-yl)ethyl]-1-phenylurea

• ChemBase编号: 194170
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O/c21-17(20-14-6-2-1-3-7-14)18-11-10-13-12-19-16-9-5-4-8-15(13)16/h1-9,12,19H,10-11H2,(H2,18,20,21)
• InChIKey: ZGQABPLJNQKODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-1-phenylurea
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-1-phenylurea

登记号

• PubChem SID: 164250080
• PubChem CID: 728709

理论计算性质

• Acid pKa: 13.587054
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.2129831
• LogD (pH = 7.4): 3.2129827
• Log P: 3.2129831
• 摩尔折射率: 84.9485 cm^3
• 极化性: 33.02242 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 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