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

• ChemBase编号: 204396
• 分子式: C28H28N2O7
• 平均质量: 504.53112
• 单一同位素质量: 504.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)24(27(33)34)30-23(32)12-29-22(31)11-19-15(3)18-10-20-21(17-8-6-5-7-9-17)13-36-25(20)16(4)26(18)37-28(19)35/h5-10,13-14,24H,11-12H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-/m0/s1
• InChIKey: NUIUPKVBMXZLLO-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260306
• PubChem CID: 1768606

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4707181
• LogD (pH = 7.4): -0.09199145
• Log P: 3.1680946
• 摩尔折射率: 134.5691 cm^3
• 极化性: 54.132687 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds