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

• ChemBase编号: 633970
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12C(N(C(=O)c3cc(no3)C(C)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H22N4O2/c1-14(2)19-13-20(29-26-19)23(28)27-12-10-16-15-7-3-4-8-17(15)25-21(16)22(27)18-9-5-6-11-24-18/h3-9,11,13-14,22,25H,10,12H2,1-2H3
• InChIKey: LHXSCDPDRNZDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(propan-2-yl)-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-isopropyl-1,2-oxazole-5-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(3-isopropyl-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): 3.508553
• LogD (pH = 7.4): 3.5139613
• Log P: 3.5140307
• 摩尔折射率: 110.6072 cm^3
• 极化性: 42.875183 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: 2.83
• LOG S: -6.23
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2