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

• ChemBase编号: 206485
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)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)C
• InChI: InChI=1S/C22H25NO6/c1-10-13-7-15-16(22(4,5)6)9-28-18(15)11(2)19(13)29-21(27)14(10)8-17(24)23-12(3)20(25)26/h7,9,12H,8H2,1-6H3,(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: MSAREGPJKYRNTH-LBPRGKRZSA-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)propanoic acid
• IUPAC传统名: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164262395
• PubChem CID: 6851282

理论计算性质

• Acid pKa: 3.3411393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.139966
• LogD (pH = 7.4): -0.13334341
• Log P: 3.2837136
• 摩尔折射率: 106.2997 cm^3
• 极化性: 41.912804 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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