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

• ChemBase编号: 188860
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C19H24N2O3/c1-2-3-4-5-11-20-18(23)15-17(22)14-10-6-8-13-9-7-12-21(16(13)14)19(15)24/h6,8,10,22H,2-5,7,9,11-12H2,1H3,(H,20,23)
• InChIKey: NNJFYVRULQCYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hexyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: N-hexyl-4-hydroxy-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: 164244770
• PubChem CID: 54679660

理论计算性质

• Acid pKa: 6.392974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3569183
• LogD (pH = 7.4): 1.3678279
• Log P: 2.4091315
• 摩尔折射率: 94.0668 cm^3
• 极化性: 35.655136 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 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