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

• ChemBase编号: 220916
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(cc1)O)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H20N4O3/c25-14-7-5-13(6-8-14)22-19(26)11-21-20(27)24-10-9-16-15-3-1-2-4-17(15)23-18(16)12-24/h1-8,23,25H,9-12H2,(H,21,27)(H,22,26)
• InChIKey: PKYYHUKEVHQSCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276826
• PubChem CID: 42507011

理论计算性质

• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.44865
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6989903
• LogD (pH = 7.4): 1.6951963
• Log P: 1.699039
• 摩尔折射率: 103.0617 cm^3
• 极化性: 39.581863 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds