(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase编号: 199149
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-16-9-10-19(29-3)14(2)21(16)30-23(28)17(13)12-20(25)24-18(22(26)27)11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: YEZYVQLHXZTURW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164255059
• PubChem CID: 1754434

理论计算性质

• Acid pKa: 3.51858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1043832
• LogD (pH = 7.4): -0.29156414
• Log P: 3.0781891
• 摩尔折射率: 109.8749 cm^3
• 极化性: 42.371403 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