3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

• ChemBase编号: 195831
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NC(c1cc(C(=C)C)ccc1)(C)C
• Canonical SMILES: O=C(NC(c1cccc(c1)C(=C)C)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-16(2)17-8-7-9-19(14-17)23(3,4)26-22(27)24-13-12-18-15-25-21-11-6-5-10-20(18)21/h5-11,14-15,25H,1,12-13H2,2-4H3,(H2,24,26,27)
• InChIKey: VHFLJEKQUJXWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

登记号

• PubChem SID: 164251741
• PubChem CID: 1319832

理论计算性质

• Acid pKa: 15.181917
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 4.6531363
• LogD (pH = 7.4): 4.6531363
• Log P: 4.6531363
• 摩尔折射率: 111.028 cm^3
• 极化性: 43.952595 Å^3
• 极化表面积: 56.92 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