8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196176
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-10-22-17-25(31)36-27-19(2)24(16-15-23(22)27)35-28(32)26(21-13-8-5-9-14-21)30-29(33)34-18-20-11-6-4-7-12-20/h4-9,11-17,26H,3,10,18H2,1-2H3,(H,30,33)
• InChIKey: LZMKEXFBIPUAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164252086
• PubChem CID: 5193983

理论计算性质

• Acid pKa: 12.792297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.267484
• LogD (pH = 7.4): 6.2674828
• Log P: 6.267484
• 摩尔折射率: 134.6038 cm^3
• 极化性: 52.180088 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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