2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine

• ChemBase编号: 340490
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(ccc1)C)C2c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C26H25N3O2/c1-3-31-19-13-11-18(12-14-19)25-24-21(20-8-4-5-9-22(20)28-24)15-16-29(25)26(30)23-10-6-7-17(2)27-23/h4-14,25,28H,3,15-16H2,1-2H3
• InChIKey: AYYSTGDGCVULJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
• IUPAC传统名: 2-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
• 别名: 1-(4-ethoxyphenyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3372054
• LogD (pH = 7.4): 4.337287
• Log P: 4.337288
• 摩尔折射率: 121.3732 cm^3
• 极化性: 47.600754 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2