3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 197856
• 分子式: C37H32N2O6
• 平均质量: 600.65978
• 单一同位素质量: 600.22603675
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C37H32N2O6/c1-23-28-17-18-33(24(2)34(28)45-35(40)30(23)19-25-11-5-3-6-12-25)44-36(41)32(20-27-21-38-31-16-10-9-15-29(27)31)39-37(42)43-22-26-13-7-4-8-14-26/h3-18,21,32,38H,19-20,22H2,1-2H3,(H,39,42)/t32-/m0/s1
• InChIKey: LNMBUJUJPICZGH-YTTGMZPUSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164253766
• PubChem CID: 16399051

理论计算性质

• Acid pKa: 13.074353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.739693
• LogD (pH = 7.4): 7.7396927
• Log P: 7.739693
• 摩尔折射率: 170.2964 cm^3
• 极化性: 66.98543 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 11
• 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