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

• ChemBase编号: 204315
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N4O3/c1-32-23-10-5-3-8-19(23)24-25-20(18-7-2-4-9-21(18)28-25)17-22(29-24)26(31)27-11-6-12-30-13-15-33-16-14-30/h2-5,7-10,17,28H,6,11-16H2,1H3,(H,27,31)
• InChIKey: AKRZBCWJQQJSSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260225
• PubChem CID: 5574820

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6075805
• LogD (pH = 7.4): 2.9370496
• Log P: 3.0688882
• 摩尔折射率: 128.1048 cm^3
• 极化性: 52.917614 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
• Acid pKa: 12.20019

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds