1-(4-hydroxy-4-methylazepan-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 445258
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(C(=O)N1CCC(O)(CCC1)C)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCC(CC1)(C)O
• InChI: InChI=1S/C14H20N2O3/c1-14(19)6-4-9-16(10-7-14)13(18)12(17)11-5-3-8-15(11)2/h3,5,8,19H,4,6-7,9-10H2,1-2H3
• InChIKey: QTXBROMSQVYKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-methylazepan-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-(4-hydroxy-4-methylazepan-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(4-hydroxy-4-methylazepan-1-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 15.016663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47045723
• LogD (pH = 7.4): 0.47045723
• Log P: 0.47045723
• 摩尔折射率: 72.4114 cm^3
• 极化性: 27.54966 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.88
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2