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

• ChemBase编号: 221193
• 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)NCCC(=O)NCC(c1ccccc1)O)C2
• Canonical SMILES: O=C(NCC(c1ccccc1)O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c28-21(16-6-2-1-3-7-16)14-25-22(29)10-12-24-23(30)27-13-11-18-17-8-4-5-9-19(17)26-20(18)15-27/h1-9,21,26,28H,10-15H2,(H,24,30)(H,25,29)
• InChIKey: GTBZCCIIZSWRNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277103
• PubChem CID: 42648745

理论计算性质

• Acid pKa: 14.042685
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.3161867
• LogD (pH = 7.4): 1.3161867
• Log P: 1.3161868
• 摩尔折射率: 114.7969 cm^3
• 极化性: 45.131268 Å^3
• 极化表面积: 97.46 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