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

• ChemBase编号: 221062
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCCc1cc(c(cc1)OC)OC)C2
• Canonical SMILES: COc1cc(CCNC(=O)CCCNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C26H32N4O4/c1-33-23-10-9-18(16-24(23)34-2)11-14-27-25(31)8-5-13-28-26(32)30-15-12-20-19-6-3-4-7-21(19)29-22(20)17-30/h3-4,6-7,9-10,16,29H,5,8,11-15,17H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: IQIYZHYRIJBLEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276972
• PubChem CID: 42507188

理论计算性质

• Acid pKa: 14.881813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.208501
• LogD (pH = 7.4): 2.2085016
• Log P: 2.2085016
• 摩尔折射率: 131.2708 cm^3
• 极化性: 51.39249 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 9
• 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