3,5-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 228036
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: Cc1noc(c1C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3
• InChIKey: GRGYNUNVZJHVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

登记号

• PubChem SID: 164283946
• PubChem CID: 71755155

理论计算性质

• Acid pKa: 15.368523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7498306
• LogD (pH = 7.4): 1.7498398
• Log P: 1.7498399
• 摩尔折射率: 84.9992 cm^3
• 极化性: 32.258408 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1
• 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