1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one

• ChemBase编号: 327300
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1c1ccc(cc1)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N2O/c1-3-7-21(26)25-15-14-19-18-8-5-6-9-20(18)24-22(19)23(25)17-12-10-16(4-2)11-13-17/h3,5-6,8-13,23-24H,1,4,7,14-15H2,2H3
• InChIKey: GKPVVIWUUBFHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one
• 别名: 2-(3-butenoyl)-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7835355
• LogD (pH = 7.4): 4.7835355
• Log P: 4.7835355
• 摩尔折射率: 106.3425 cm^3
• 极化性: 41.941586 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.76
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3