3-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]urea

• ChemBase编号: 194979
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-24-16-8-6-14(7-9-16)12-22-19(23)20-11-10-15-13-21-18-5-3-2-4-17(15)18/h2-9,13,21H,10-12H2,1H3,(H2,20,22,23)
• InChIKey: YYAJYQPIGQSLEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250889
• PubChem CID: 907037

理论计算性质

• Acid pKa: 15.027709
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7622163
• LogD (pH = 7.4): 2.7622163
• Log P: 2.7622163
• 摩尔折射率: 94.4659 cm^3
• 极化性: 37.366875 Å^3
• 极化表面积: 66.15 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