4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 197068
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30N2O6/c1-6-17-14-24(31)35-25-16(2)23(12-11-20(17)25)34-26(32)22(30-27(33)36-28(3,4)5)13-18-15-29-21-10-8-7-9-19(18)21/h7-12,14-15,22,29H,6,13H2,1-5H3,(H,30,33)/t22-/m0/s1
• InChIKey: CJSRBOQODNRDRF-QFIPXVFZSA-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-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164252978
• PubChem CID: 1750291

理论计算性质

• Acid pKa: 13.112832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5398254
• LogD (pH = 7.4): 5.5398245
• Log P: 5.5398254
• 摩尔折射率: 135.0373 cm^3
• 极化性: 53.316013 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 9
• 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