N-[2-(4-methoxyphenyl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase编号: 220662
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-17-8-6-16(7-9-17)10-12-24-22(28)14-25-23(29)27-13-11-19-18-4-2-3-5-20(18)26-21(19)15-27/h2-9,26H,10-15H2,1H3,(H,24,28)(H,25,29)
• InChIKey: PUNSSVBBDRNOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

登记号

• PubChem SID: 164276572
• PubChem CID: 42506676

理论计算性质

• Acid pKa: 14.64856
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8404989
• LogD (pH = 7.4): 1.8404989
• Log P: 1.8404989
• 摩尔折射率: 115.3532 cm^3
• 极化性: 45.1917 Å^3
• 极化表面积: 86.46 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