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

• ChemBase编号: 196982
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(NCCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O/c23-19(20-12-10-15-6-2-1-3-7-15)21-13-11-16-14-22-18-9-5-4-8-17(16)18/h1-9,14,22H,10-13H2,(H2,20,21,23)
• InChIKey: FLWQPAMIYPWSPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252892
• PubChem CID: 907441

理论计算性质

• Acid pKa: 15.362142
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.2085488
• LogD (pH = 7.4): 3.2085488
• Log P: 3.208549
• 摩尔折射率: 92.7577 cm^3
• 极化性: 36.72769 Å^3
• 极化表面积: 56.92 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