2-methyl-6-[2-(4-methyl-1,3-oxazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 828139
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N1(C(=O)c2c(nco2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H20N4O2/c1-13-6-5-9-18(24-13)20-19-16(15-7-3-4-8-17(15)25-19)10-11-26(20)22(27)21-14(2)23-12-28-21/h3-9,12,20,25H,10-11H2,1-2H3
• InChIKey: DRAWHSSVZPJUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(4-methyl-1,3-oxazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(4-methyl-1,3-oxazole-5-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9510788
• LogD (pH = 7.4): 1.9788585
• Log P: 1.9792247
• 摩尔折射率: 105.2647 cm^3
• 极化性: 40.95484 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2