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

• ChemBase编号: 206426
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N4O3/c1-32-19-7-4-6-18(16-19)24-25-21(20-8-2-3-9-22(20)28-25)17-23(29-24)26(31)27-10-5-11-30-12-14-33-15-13-30/h2-4,6-9,16-17,28H,5,10-15H2,1H3,(H,27,31)
• InChIKey: LDOPGQBXVCXINY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262336
• PubChem CID: 5576207

理论计算性质

• Acid pKa: 12.346446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.606473
• LogD (pH = 7.4): 2.9367487
• Log P: 3.0688882
• 摩尔折射率: 128.1048 cm^3
• 极化性: 52.913628 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 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