2-[2-(3-phenyl-1,2-oxazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 579212
• 分子式: C26H20N4O2
• 平均质量: 420.4626
• 单一同位素质量: 420.1586259
• SMILES: c12C(N(C(=O)c3cc(no3)c3ccccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H20N4O2/c31-26(23-16-22(29-32-23)17-8-2-1-3-9-17)30-15-13-19-18-10-4-5-11-20(18)28-24(19)25(30)21-12-6-7-14-27-21/h1-12,14,16,25,28H,13,15H2
• InChIKey: SAFBQPLKABSSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-phenyl-1,2-oxazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(3-phenyl-1,2-oxazole-5-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(3-phenyl-5-isoxazolyl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.166737
• LogD (pH = 7.4): 4.1721444
• Log P: 4.172214
• 摩尔折射率: 121.5785 cm^3
• 极化性: 48.427376 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.94
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3