4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 196111
• 分子式: C28H33NO7
• 平均质量: 495.56412
• 单一同位素质量: 495.2257024
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C28H33NO7/c1-16(2)14-22(29-27(32)36-28(4,5)6)26(31)34-23-13-12-20-21(15-24(30)35-25(20)17(23)3)18-8-10-19(33-7)11-9-18/h8-13,15-16,22H,14H2,1-7H3,(H,29,32)/t22-/m0/s1
• InChIKey: SDDZFSHXVIIXRN-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164252021
• PubChem CID: 1800107

理论计算性质

• Acid pKa: 12.995288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.570411
• LogD (pH = 7.4): 5.5704103
• Log P: 5.570411
• 摩尔折射率: 144.1383 cm^3
• 极化性: 52.4858 Å^3
• 极化表面积: 100.16 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