N-{2-[1-(9-methyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase编号: 493433
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c2c(c3c1ccc(n1cnc(c1)CCNC(=O)C)c3)CCCC2=O)C
• Canonical SMILES: CC(=O)NCCc1ncn(c1)c1ccc2c(c1)c1CCCC(=O)c1n2C
• InChI: InChI=1S/C20H22N4O2/c1-13(25)21-9-8-14-11-24(12-22-14)15-6-7-18-17(10-15)16-4-3-5-19(26)20(16)23(18)2/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,21,25)
• InChIKey: DJVWRWGPFJMWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(9-methyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-imidazol-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(9-methyl-8-oxo-6,7-dihydro-5H-carbazol-3-yl)imidazol-4-yl]ethyl}acetamide
• 别名: N-{2-[1-(9-methyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-imidazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5464525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0292865
• LogD (pH = 7.4): 1.5338882
• Log P: 1.549828
• 摩尔折射率: 110.2302 cm^3
• 极化性: 39.647842 Å^3
• 极化表面积: 68.92 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: 1.15
• LOG S: -2.74
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4