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

• ChemBase编号: 405097
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c(nco2)C)C1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H15N3O2/c1-10-15(21-9-17-10)16(20)19-7-6-14-12(8-19)11-4-2-3-5-13(11)18-14/h2-5,9,18H,6-8H2,1H3
• InChIKey: HKWOOCJOYQOJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 4-methyl-5-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-oxazole
• 别名: 2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81892407
• LogD (pH = 7.4): 0.8189242
• Log P: 0.8189242
• 摩尔折射率: 79.1048 cm^3
• 极化性: 30.496626 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.87
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1