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

• ChemBase编号: 221014
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1ccc(cc1)O)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H22N4O3/c26-15-7-5-14(6-8-15)23-20(27)9-11-22-21(28)25-12-10-17-16-3-1-2-4-18(16)24-19(17)13-25/h1-8,24,26H,9-13H2,(H,22,28)(H,23,27)
• InChIKey: MKUFHIAGPSIIIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276924
• PubChem CID: 42507133

理论计算性质

• Acid pKa: 9.460646
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.9360044
• LogD (pH = 7.4): 1.9323132
• Log P: 1.9360517
• 摩尔折射率: 107.7611 cm^3
• 极化性: 41.423653 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 4
• 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