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

• ChemBase编号: 220813
• 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)NCc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1CNC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-21-9-5-2-6-16(21)14-25-22(28)10-12-24-23(29)27-13-11-18-17-7-3-4-8-19(17)26-20(18)15-27/h2-9,26H,10-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: VVOVWLASVPWRBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276723
• PubChem CID: 42506877

理论计算性质

• Acid pKa: 14.8785515
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7888504
• LogD (pH = 7.4): 1.7888504
• Log P: 1.7888504
• 摩尔折射率: 115.2976 cm^3
• 极化性: 45.189907 Å^3
• 极化表面积: 86.46 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