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

• ChemBase编号: 195634
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H21NO6/c1-13(21(25)24-20(22(26)27)14-6-3-2-4-7-14)29-15-10-11-17-16-8-5-9-18(16)23(28)30-19(17)12-15/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,24,25)(H,26,27)/t13?,20-/m0/s1
• InChIKey: WURFFGLJARPZAG-JDOQCHFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251544
• PubChem CID: 16398616

理论计算性质

• Acid pKa: 3.3072963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0034411
• LogD (pH = 7.4): -0.24518444
• Log P: 3.17937
• 摩尔折射率: 107.1896 cm^3
• 极化性: 41.720192 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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