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

• ChemBase编号: 209363
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O2/c1-15-8-10-16(11-9-15)22-23-19(18-6-2-3-7-20(18)26-23)13-21(27-22)24(28)25-14-17-5-4-12-29-17/h2-3,6-11,13,17,26H,4-5,12,14H2,1H3,(H,25,28)
• InChIKey: WYUBBSNEBJLQEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265273
• PubChem CID: 6216733

理论计算性质

• Acid pKa: 12.39846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.29846
• LogD (pH = 7.4): 4.2984624
• Log P: 4.298466
• 摩尔折射率: 112.9785 cm^3
• 极化性: 46.99442 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