2-cyclobutanecarbonyl-1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 393794
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)C1CCC1
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCC1
• InChI: InChI=1S/C24H26N2O/c1-2-16-10-12-17(13-11-16)23-22-20(19-8-3-4-9-21(19)25-22)14-15-26(23)24(27)18-6-5-7-18/h3-4,8-13,18,23,25H,2,5-7,14-15H2,1H3
• InChIKey: GGEWKKQNAACZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-cyclobutanecarbonyl-1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(cyclobutylcarbonyl)-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18031
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1667833
• LogD (pH = 7.4): 5.166784
• Log P: 5.166784
• 摩尔折射率: 109.0707 cm^3
• 极化性: 43.278107 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.05
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2