(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

• ChemBase编号: 195432
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-14(2)23(28)30-20-12-17(9-10-18(13)20)29-15(3)21(25)24-19(22(26)27)11-16-7-5-4-6-8-16/h4-10,12,15,19H,11H2,1-3H3,(H,24,25)(H,26,27)/t15?,19-/m0/s1
• InChIKey: POMATNVBANMBGM-FUBQLUNQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251342
• PubChem CID: 16398579

理论计算性质

• Acid pKa: 3.4743528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4708709
• LogD (pH = 7.4): 0.104299486
• Log P: 3.4871883
• 摩尔折射率: 109.1458 cm^3
• 极化性: 42.444008 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds