7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(2-methoxyphenyl)methyl]heptanamide

• ChemBase编号: 186899
• 分子式: C28H43NO4
• 平均质量: 457.64532
• 单一同位素质量: 457.31920886
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccccc1OC)O
• InChI: InChI=1S/C28H43NO4/c1-3-4-7-13-24(30)19-17-22-18-20-26(31)25(22)14-8-5-6-9-16-28(32)29-21-23-12-10-11-15-27(23)33-2/h10-12,15,17,19,22,24-25,30H,3-9,13-14,16,18,20-21H2,1-2H3,(H,29,32)/b19-17+/t22-,24-,25+/m0/s1
• InChIKey: VLFQMKZTSLDDIE-GJMCBJSESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(2-methoxyphenyl)methyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(2-methoxyphenyl)methyl]heptanamide

登记号

• PubChem SID: 164242809
• PubChem CID: 16396687

理论计算性质

• Acid pKa: 15.433594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.723584
• LogD (pH = 7.4): 5.7235847
• Log P: 5.7235847
• 摩尔折射率: 134.6747 cm^3
• 极化性: 52.448395 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds