4-hydroxy-N-(3-methylbutyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 189020
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C
• InChI: InChI=1S/C18H22N2O3/c1-11(2)8-9-19-17(22)14-16(21)13-7-3-5-12-6-4-10-20(15(12)13)18(14)23/h3,5,7,11,21H,4,6,8-10H2,1-2H3,(H,19,22)
• InChIKey: YCUVQCLVSZUQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-methylbutyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-methylbutyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164244930
• PubChem CID: 54676929

理论计算性质

• Acid pKa: 6.469557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.762826
• LogD (pH = 7.4): 0.8338129
• Log P: 1.8070134
• 摩尔折射率: 89.4134 cm^3
• 极化性: 33.81584 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds