(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-3-phenylpropanoic acid

• ChemBase编号: 199363
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-15-22(13-12-19-18-10-6-7-11-20(18)26(31)33-23(15)19)32-16(2)24(28)27-21(25(29)30)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,21H,6-7,10-11,14H2,1-2H3,(H,27,28)(H,29,30)/t16?,21-/m0/s1
• InChIKey: QVTYWGMYZTWEPJ-MRNPHLECSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164255273
• PubChem CID: 16399388

理论计算性质

• Acid pKa: 3.5734262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5050383
• LogD (pH = 7.4): 1.0738907
• Log P: 4.426021
• 摩尔折射率: 121.5868 cm^3
• 极化性: 47.15878 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds