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

• ChemBase编号: 197410
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-18-11-16(9-10-17(12)18)28-14(3)20(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-11,14,19H,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1
• InChIKey: YMWHXDPWLXIIJF-PKDNWHCCSA-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}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164253320
• PubChem CID: 16398960

理论计算性质

• Acid pKa: 3.3089213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0241416
• LogD (pH = 7.4): -0.2256768
• Log P: 3.198527
• 摩尔折射率: 104.3908 cm^3
• 极化性: 40.604748 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