1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205575
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O2/c1-15-7-2-3-9-17(15)22-23-19(18-10-4-5-11-20(18)26-23)13-21(27-22)24(28)25-14-16-8-6-12-29-16/h2-5,7,9-11,13,16,26H,6,8,12,14H2,1H3,(H,25,28)
• InChIKey: RUSUXRPGRDIYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261485
• PubChem CID: 5800405

理论计算性质

• Acid pKa: 12.381445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.298463
• LogD (pH = 7.4): 4.298462
• Log P: 4.298466
• 摩尔折射率: 112.9785 cm^3
• 极化性: 46.995445 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 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