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

• ChemBase编号: 190503
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22)
• InChIKey: JQUQHMQGJLAGBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246413
• PubChem CID: 905111

理论计算性质

• Acid pKa: 12.000527
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0553117
• LogD (pH = 7.4): 3.0553014
• Log P: 3.0553117
• 摩尔折射率: 91.4117 cm^3
• 极化性: 35.513542 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5
• 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