(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

• ChemBase编号: 204459
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H29NO6/c1-15-18-12-20-21(28(3,4)5)14-34-24(20)16(2)25(18)35-27(33)19(15)13-23(30)29-22(26(31)32)11-17-9-7-6-8-10-17/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: IWXAIXFBGNHMQY-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 164260369
• PubChem CID: 1768797

理论计算性质

• 极化性: 51.487915 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.5381353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.985056
• LogD (pH = 7.4): 1.5763977
• Log P: 4.94004
• 摩尔折射率: 130.9187 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds