(2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-3-phenylpropanoic acid

• ChemBase编号: 192646
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-14-11-20(22-17-9-6-10-18(17)25(30)32-21(22)12-14)31-15(2)23(27)26-19(24(28)29)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,19H,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)/t15?,19-/m0/s1
• InChIKey: HVZIUDGOLUUDIJ-FUBQLUNQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164248556
• PubChem CID: 16397884

理论计算性质

• Acid pKa: 3.3839085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8784992
• LogD (pH = 7.4): 0.57452446
• Log P: 3.9814525
• 摩尔折射率: 116.9858 cm^3
• 极化性: 45.32216 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

• 分类: Derivatives & analogs of Natural Compounds