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

• ChemBase编号: 221095
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCC(c1ccccc1)O)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H24N4O3/c27-20(15-6-2-1-3-7-15)12-23-21(28)13-24-22(29)26-11-10-17-16-8-4-5-9-18(16)25-19(17)14-26/h1-9,20,25,27H,10-14H2,(H,23,28)(H,24,29)
• InChIKey: JNOMPLUQGQOOPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277005
• PubChem CID: 42648729

理论计算性质

• Acid pKa: 14.005587
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.079174
• LogD (pH = 7.4): 1.0791739
• Log P: 1.079174
• 摩尔折射率: 110.0975 cm^3
• 极化性: 43.288776 Å^3
• 极化表面积: 97.46 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