4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 196847
• 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)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-22-17-26(31)36-27-19(2)25(15-14-23(22)27)35-28(32)24(16-20-10-6-4-7-11-20)30-29(33)34-18-21-12-8-5-9-13-21/h4-15,17,24H,3,16,18H2,1-2H3,(H,30,33)/t24-/m0/s1
• InChIKey: KXKRDXHBBWAQGX-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164252757
• PubChem CID: 1749758

理论计算性质

• Acid pKa: 12.99928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.111577
• LogD (pH = 7.4): 6.111576
• Log P: 6.111577
• 摩尔折射率: 134.7578 cm^3
• 极化性: 52.183956 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds