1-(morpholin-4-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione

• ChemBase编号: 221585
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c23-18(21-9-11-25-12-10-21)5-6-19(24)22-8-7-17-15(13-22)14-3-1-2-4-16(14)20-17/h1-4,20H,5-13H2
• InChIKey: SFXMVMFBAJXKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione
• IUPAC传统名: 1-(morpholin-4-yl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione

登记号

• PubChem SID: 164277495
• PubChem CID: 29147737

理论计算性质

• Acid pKa: 15.514254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21825866
• LogD (pH = 7.4): 0.21825889
• Log P: 0.21825889
• 摩尔折射率: 94.8393 cm^3
• 极化性: 37.43123 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds