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

• ChemBase编号: 200536
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc3)CCC2
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6/c1-11(2)8-16(19(23)24)21-18(22)10-26-12-6-7-14-13-4-3-5-15(13)20(25)27-17(14)9-12/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: WZARJWSOSOSVFD-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256446
• PubChem CID: 1758123

理论计算性质

• Acid pKa: 3.4182217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42691138
• LogD (pH = 7.4): -0.9011878
• Log P: 2.4970508
• 摩尔折射率: 96.5053 cm^3
• 极化性: 37.684776 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