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

• ChemBase编号: 221136
• 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)NCCCC(=O)Nc1cc(O)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c27-16-6-3-5-15(13-16)24-21(28)9-4-11-23-22(29)26-12-10-18-17-7-1-2-8-19(17)25-20(18)14-26/h1-3,5-8,13,25,27H,4,9-12,14H2,(H,23,29)(H,24,28)
• InChIKey: FDRFTCMAHGVMRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277046
• PubChem CID: 42507261

理论计算性质

• Acid pKa: 9.23717
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.2246337
• LogD (pH = 7.4): 2.2184782
• Log P: 2.2247128
• 摩尔折射率: 112.5161 cm^3
• 极化性: 43.266514 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