1-(2-chlorophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205920
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H25ClN4O2/c26-20-8-3-1-7-18(20)23-24-19(17-6-2-4-9-21(17)28-24)16-22(29-23)25(31)27-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16,28H,5,10-15H2,(H,27,31)
• InChIKey: IOYFCNABZRZYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-chlorophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261830
• PubChem CID: 5576183

理论计算性质

• Acid pKa: 12.234273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3689368
• LogD (pH = 7.4): 3.6986675
• Log P: 3.830604
• 摩尔折射率: 126.4464 cm^3
• 极化性: 52.24838 Å^3
• 极化表面积: 70.25 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