(2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid

• ChemBase编号: 199701
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-14-21(12-11-18-17-9-6-10-19(17)25(30)32-22(14)18)31-15(2)23(27)26-20(24(28)29)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,20H,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)/t15?,20-/m0/s1
• InChIKey: UUORCTDTBMEDJK-MBABXSBOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164255611
• PubChem CID: 16399459

理论计算性质

• Acid pKa: 3.573422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0604653
• LogD (pH = 7.4): 0.62932056
• Log P: 3.9814525
• 摩尔折射率: 116.9858 cm^3
• 极化性: 45.32209 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