1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea

• ChemBase编号: 196285
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)NCCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H25N3O3/c1-26-19-8-7-15(13-20(19)27-2)9-11-22-21(25)23-12-10-16-14-24-18-6-4-3-5-17(16)18/h3-8,13-14,24H,9-12H2,1-2H3,(H2,22,23,25)
• InChIKey: TZZHGMRFEFTXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea

登记号

• PubChem SID: 164252195
• PubChem CID: 1800504

理论计算性质

• Acid pKa: 14.935096
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8932064
• LogD (pH = 7.4): 2.8932064
• Log P: 2.8932064
• 摩尔折射率: 105.6841 cm^3
• 极化性: 41.715786 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 8
• 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