(2S,3R)-3-methyl-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 204743
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C21H21NO6/c1-3-12(2)19(20(24)25)22-18(23)11-27-13-8-9-15-14-6-4-5-7-16(14)21(26)28-17(15)10-13/h4-10,12,19H,3,11H2,1-2H3,(H,22,23)(H,24,25)/t12-,19+/m1/s1
• InChIKey: QLTMYRPBRYJFFD-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164260653
• PubChem CID: 1770215

理论计算性质

• Acid pKa: 3.5616336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1088359
• LogD (pH = 7.4): -0.31486315
• Log P: 3.0411844
• 摩尔折射率: 100.3809 cm^3
• 极化性: 40.244083 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