8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 201365
• 分子式: C31H37NO6
• 平均质量: 519.62858
• 单一同位素质量: 519.26208791
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H37NO6/c1-5-6-7-9-15-21-18-24-22-16-12-17-23(22)28(33)37-26(24)19-25(21)36-29(34)27(20-13-10-8-11-14-20)32-30(35)38-31(2,3)4/h8,10-11,13-14,18-19,27H,5-7,9,12,15-17H2,1-4H3,(H,32,35)
• InChIKey: VBCAYWOWFHHEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164257275
• PubChem CID: 3693454

理论计算性质

• Acid pKa: 12.838006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.3070703
• LogD (pH = 7.4): 7.307069
• Log P: 7.3070703
• 摩尔折射率: 144.7557 cm^3
• 极化性: 56.592075 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds