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

• ChemBase编号: 193871
• 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(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=S)NCCc2c[nH]c3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C19H21N3O2S/c1-23-15-9-14(10-16(11-15)24-2)22-19(25)20-8-7-13-12-21-18-6-4-3-5-17(13)18/h3-6,9-12,21H,7-8H2,1-2H3,(H2,20,22,25)
• InChIKey: FBZWFGLWTDAQEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249781
• PubChem CID: 1324854

理论计算性质

• Acid pKa: 9.252922
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7874372
• LogD (pH = 7.4): 3.7817624
• Log P: 3.7875102
• 摩尔折射率: 105.8658 cm^3
• 极化性: 41.42456 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