1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

• ChemBase编号: 194604
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=S)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C19H21N3O2S/c1-23-14-7-8-18(24-2)17(11-14)22-19(25)20-10-9-13-12-21-16-6-4-3-5-15(13)16/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,25)
• InChIKey: XKWCBZQBAQAQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

登记号

• PubChem SID: 164250514
• PubChem CID: 1324693

理论计算性质

• Acid pKa: 10.890786
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7875082
• LogD (pH = 7.4): 3.7873769
• Log P: 3.7875102
• 摩尔折射率: 105.8658 cm^3
• 极化性: 41.42493 Å^3
• 极化表面积: 58.31 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