N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase编号: 220914
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1c3c([nH]c1)cc(cc3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N5O3/c1-33-17-6-7-18-16(13-27-22(18)12-17)8-10-26-24(31)14-28-25(32)30-11-9-20-19-4-2-3-5-21(19)29-23(20)15-30/h2-7,12-13,27,29H,8-11,14-15H2,1H3,(H,26,31)(H,28,32)
• InChIKey: BKOKCETWRBPHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

登记号

• PubChem SID: 164276824
• PubChem CID: 42507009

理论计算性质

• Acid pKa: 14.723499
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.9392608
• LogD (pH = 7.4): 1.9392608
• Log P: 1.9392608
• 摩尔折射率: 126.4397 cm^3
• 极化性: 50.402393 Å^3
• 极化表面积: 102.25 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